methyl N-[(4-bromobenzoyl)amino]carbamate

C9H9BrN2O3 — CID 54790998

IUPACmethyl N-[(4-bromobenzoyl)amino]carbamate
SMILESCOC(=O)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2O3/c1-15-9(14)12-11-8(13)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,13)(H,12,14)
InChIKeyJHPWKJSCGWJNKS-UHFFFAOYSA-N
MW273.09 g/mol
LogP1.45
Rot. Bonds1

About methyl N-[(4-bromobenzoyl)amino]carbamate

methyl N-[(4-bromobenzoyl)amino]carbamate (PubChem CID 54790998) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is methyl N-[(4-bromobenzoyl)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-bromobenzoyl)amino]carbamate
PubChem CID54790998
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Namemethyl N-[(4-bromobenzoyl)amino]carbamate
SMILESCOC(=O)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2O3/c1-15-9(14)12-11-8(13)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,13)(H,12,14)
InChIKeyJHPWKJSCGWJNKS-UHFFFAOYSA-N
XLogP1.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
N'-(4-bromobenzoyl)-4-propan-2-ylbenzohydrazide
CID 18229988
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
N'-(4-bromobenzoyl)-2,3,4-trimethoxybenzohydrazide
CID 4805893
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874
4-bromo-N'-[(1R,2R)-2-methylcyclopropanecarbonyl]benzohydrazide
CID 27663275
N-[4-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]propanamide
CID 54790881
4-bromo-N'-[(1S,2S)-2-methylcyclopropanecarbonyl]benzohydrazide
CID 27663274
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
4-bromo-N-(2-methoxyethoxy)benzamide
CID 79676789
N'-(4-bromobenzoyl)-4-prop-2-enoxybenzohydrazide
CID 54790852
4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]benzohydrazide
CID 7964442

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-bromobenzoyl)amino]carbamate?
The IUPAC name of methyl N-[(4-bromobenzoyl)amino]carbamate (CID 54790998) is methyl N-[(4-bromobenzoyl)amino]carbamate.
What is the SMILES notation for methyl N-[(4-bromobenzoyl)amino]carbamate?
The canonical SMILES for methyl N-[(4-bromobenzoyl)amino]carbamate is COC(=O)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl N-[(4-bromobenzoyl)amino]carbamate?
The InChIKey is JHPWKJSCGWJNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c1-15-9(14)12-11-8(13)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,13)(H,12,14).
What are the key properties of methyl N-[(4-bromobenzoyl)amino]carbamate?
methyl N-[(4-bromobenzoyl)amino]carbamate has a molecular weight of 273.09 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-bromobenzoyl)amino]carbamate is sourced from PubChem (CID 54790998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).