methyl N-(3-methyl-4-nitroanilino)carbamate

C9H11N3O4 — CID 22620268

IUPACmethyl N-(3-methyl-4-nitroanilino)carbamate
SMILESCOC(=O)NNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H11N3O4/c1-6-5-7(10-11-9(13)16-2)3-4-8(6)12(14)15/h3-5,10H,1-2H3,(H,11,13)
InChIKeyWGICMODWVKZJSF-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.59
Rot. Bonds3

About methyl N-(3-methyl-4-nitroanilino)carbamate

methyl N-(3-methyl-4-nitroanilino)carbamate (PubChem CID 22620268) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl N-(3-methyl-4-nitroanilino)carbamate.

Molecular Properties

Compound Namemethyl N-(3-methyl-4-nitroanilino)carbamate
PubChem CID22620268
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namemethyl N-(3-methyl-4-nitroanilino)carbamate
SMILESCOC(=O)NNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H11N3O4/c1-6-5-7(10-11-9(13)16-2)3-4-8(6)12(14)15/h3-5,10H,1-2H3,(H,11,13)
InChIKeyWGICMODWVKZJSF-UHFFFAOYSA-N
XLogP1.59
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.59
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

1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
1,1-dimethyl-2-(3-methyl-4-nitrophenyl)hydrazine
CID 54538620
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332
methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate
CID 174606522
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763
(3-methyl-4-nitroanilino) 3-chlorobenzoate
CID 87876838
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methyl-4-nitroanilino)carbamate?
The IUPAC name of methyl N-(3-methyl-4-nitroanilino)carbamate (CID 22620268) is methyl N-(3-methyl-4-nitroanilino)carbamate.
What is the SMILES notation for methyl N-(3-methyl-4-nitroanilino)carbamate?
The canonical SMILES for methyl N-(3-methyl-4-nitroanilino)carbamate is COC(=O)NNc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of methyl N-(3-methyl-4-nitroanilino)carbamate?
The InChIKey is WGICMODWVKZJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-6-5-7(10-11-9(13)16-2)3-4-8(6)12(14)15/h3-5,10H,1-2H3,(H,11,13).
What are the key properties of methyl N-(3-methyl-4-nitroanilino)carbamate?
methyl N-(3-methyl-4-nitroanilino)carbamate has a molecular weight of 225.20 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methyl-4-nitroanilino)carbamate is sourced from PubChem (CID 22620268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).