N-butyl-N-methyl-4-nitrophenyl carbamate
Basic information
- CAS
133989-59-0- Standard SMILES
CCCCc1c([N+](=O)[O-])ccc(NC(=O)[O-])c1C- InChIKey
NDXUBIHVSOBTCM-UHFFFAOYSA-M- Molecular formula
- C12H15N2O4-
- Average molar mass
- 251.26 g/mol
- Monoisotopic mass
- 251.10318196
Overview
structure given in first source; inhibits bile-salt-dependent lipases
Names & identifiers
- Preferred name
- N-butyl-N-methyl-4-nitrophenyl carbamate
- IUPAC
- N-(3-butyl-2-methyl-4-nitrophenyl)carbamate
- English name
- N-butyl-N-methyl-4-nitrophenyl carbamate
- Molecular formula
- C12H16N2O4
- Molecular weight
- 252.27
Names & synonyms
Bmn-carbamateN-Butyl-N-methyl-4-nitrophenyl carbamate133989-59-0DTXSID30158442RefChem:163050DTXCID2080933(3-Butyl-2-methyl-4-nitrophenyl)carbamateCarbamic acid, butylmethyl-, 4-nitrophenyl ester (9CI)
Database identifiers
- CAS
133989-59-0- PubChem CID
- 5487409
- DTXSID
DTXSID30158442
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- -1
- Complexity
- 297
Physicochemical properties
- Boiling point
- 368.9 · 368.9±34.0 °C(Predicted)
- Density
- 1.188 · 1.188±0.06 g/cm3(Predicted)
- pka
- -1.85 · -1.85±0.70(Predicted)
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Related reactions
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Compound notes
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