[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid

C10H11N3O5 — CID 21455151

IUPAC[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid
SMILESCC(=O)N(C)c1ccc(NC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O5/c1-6(14)12(2)7-3-4-8(11-10(15)16)9(5-7)13(17)18/h3-5,11H,1-2H3,(H,15,16)
InChIKeyUKKYOAIELWYYLA-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.67
Rot. Bonds3

About [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid

[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid (PubChem CID 21455151) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid.

Molecular Properties

Compound Name[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid
PubChem CID21455151
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid
SMILESCC(=O)N(C)c1ccc(NC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O5/c1-6(14)12(2)7-3-4-8(11-10(15)16)9(5-7)13(17)18/h3-5,11H,1-2H3,(H,15,16)
InChIKeyUKKYOAIELWYYLA-UHFFFAOYSA-N
XLogP1.67
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

(2,4-dinitrophenyl)carbamic acid
CID 154114547
N-[4-[2-(dimethylamino)ethyl-methylamino]-2-nitrophenyl]acetamide
CID 141498125
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
4-acetamido-3-nitro-N,N-diphenylbenzamide
CID 596922
2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
CID 76992857
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
CID 157296128
methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate
CID 133277107
ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
CID 884405
N-[4-(3-ethoxypropylamino)-3-nitrophenyl]-N-methylpropanamide
CID 71258719
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
methyl N-methyl-N-[4-(4-methyl-2-nitroanilino)phenyl]carbamate
CID 133389358

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid?
The IUPAC name of [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid (CID 21455151) is [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid.
What is the SMILES notation for [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid?
The canonical SMILES for [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid is CC(=O)N(C)c1ccc(NC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid?
The InChIKey is UKKYOAIELWYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c1-6(14)12(2)7-3-4-8(11-10(15)16)9(5-7)13(17)18/h3-5,11H,1-2H3,(H,15,16).
What are the key properties of [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid?
[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid has a molecular weight of 253.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid is sourced from PubChem (CID 21455151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).