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

C9H9N3O5 — CID 3756134

IUPACmethyl N-[(4-nitrobenzoyl)amino]carbamate
SMILESCOC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O5/c1-17-9(14)11-10-8(13)6-2-4-7(5-3-6)12(15)16/h2-5H,1H3,(H,10,13)(H,11,14)
InChIKeyFVBHPZYNXJEJEX-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.60
Rot. Bonds2

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

methyl N-[(4-nitrobenzoyl)amino]carbamate (PubChem CID 3756134) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl N-[(4-nitrobenzoyl)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-nitrobenzoyl)amino]carbamate
PubChem CID3756134
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Namemethyl N-[(4-nitrobenzoyl)amino]carbamate
SMILESCOC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O5/c1-17-9(14)11-10-8(13)6-2-4-7(5-3-6)12(15)16/h2-5H,1H3,(H,10,13)(H,11,14)
InChIKeyFVBHPZYNXJEJEX-UHFFFAOYSA-N
XLogP0.60
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
4-nitro-N'-[1-[2-(4-nitrobenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzohydrazide
CID 4275309
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
3,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3339172
3-methoxy-N'-(4-nitrobenzoyl)naphthalene-2-carbohydrazide
CID 9314825
4-nitro-N-trimethylsilylbenzamide
CID 12726300
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-nitrobenzoyl)amino]carbamate?
The IUPAC name of methyl N-[(4-nitrobenzoyl)amino]carbamate (CID 3756134) is methyl N-[(4-nitrobenzoyl)amino]carbamate.
What is the SMILES notation for methyl N-[(4-nitrobenzoyl)amino]carbamate?
The canonical SMILES for methyl N-[(4-nitrobenzoyl)amino]carbamate is COC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl N-[(4-nitrobenzoyl)amino]carbamate?
The InChIKey is FVBHPZYNXJEJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5/c1-17-9(14)11-10-8(13)6-2-4-7(5-3-6)12(15)16/h2-5H,1H3,(H,10,13)(H,11,14).
What are the key properties of methyl N-[(4-nitrobenzoyl)amino]carbamate?
methyl N-[(4-nitrobenzoyl)amino]carbamate has a molecular weight of 239.19 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-nitrobenzoyl)amino]carbamate is sourced from PubChem (CID 3756134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).