[2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid

C9H9N3O5 — CID 170316212

IUPAC[2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid
SMILESCNC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)O
InChIInChI=1S/C9H9N3O5/c1-10-8(13)6-3-2-5(12(16)17)4-7(6)11-9(14)15/h2-4,11H,1H3,(H,10,13)(H,14,15)
InChIKeyGPKQBUZCBZOUDA-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.04
Rot. Bonds3

About [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid

[2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid (PubChem CID 170316212) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid.

Molecular Properties

Compound Name[2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid
PubChem CID170316212
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Name[2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid
SMILESCNC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)O
InChIInChI=1S/C9H9N3O5/c1-10-8(13)6-3-2-5(12(16)17)4-7(6)11-9(14)15/h2-4,11H,1H3,(H,10,13)(H,14,15)
InChIKeyGPKQBUZCBZOUDA-UHFFFAOYSA-N
XLogP1.04
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N-(2-acetyl-5-nitrophenyl)benzamide
CID 154214171
(2,4-dinitrophenyl)carbamic acid
CID 154114547
2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid
CID 63110771
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid
CID 65199661
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
CID 122058634
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
2-acetamido-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 10022521

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid?
The IUPAC name of [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid (CID 170316212) is [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid.
What is the SMILES notation for [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid?
The canonical SMILES for [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid is CNC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)O.
What is the InChIKey of [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid?
The InChIKey is GPKQBUZCBZOUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5/c1-10-8(13)6-3-2-5(12(16)17)4-7(6)11-9(14)15/h2-4,11H,1H3,(H,10,13)(H,14,15).
What are the key properties of [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid?
[2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid has a molecular weight of 239.19 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid is sourced from PubChem (CID 170316212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).