(2-methyl-4,6-dinitrobenzoyl)carbamic acid

C9H7N3O7 — CID 88762705

IUPAC(2-methyl-4,6-dinitrobenzoyl)carbamic acid
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(=O)NC(=O)O
InChIInChI=1S/C9H7N3O7/c1-4-2-5(11(16)17)3-6(12(18)19)7(4)8(13)10-9(14)15/h2-3H,1H3,(H,10,13)(H,14,15)
InChIKeyZGEHSUTYBGRHQX-UHFFFAOYSA-N
MW269.17 g/mol
LogP1.22
Rot. Bonds3

About (2-methyl-4,6-dinitrobenzoyl)carbamic acid

(2-methyl-4,6-dinitrobenzoyl)carbamic acid (PubChem CID 88762705) has the molecular formula C9H7N3O7 and a molecular weight of 269.17 g/mol. Its IUPAC name is (2-methyl-4,6-dinitrobenzoyl)carbamic acid.

Molecular Properties

Compound Name(2-methyl-4,6-dinitrobenzoyl)carbamic acid
PubChem CID88762705
Molecular FormulaC9H7N3O7
Molecular Weight269.17 g/mol
Exact Mass269.03
IUPAC Name(2-methyl-4,6-dinitrobenzoyl)carbamic acid
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(=O)NC(=O)O
InChIInChI=1S/C9H7N3O7/c1-4-2-5(11(16)17)3-6(12(18)19)7(4)8(13)10-9(14)15/h2-3H,1H3,(H,10,13)(H,14,15)
InChIKeyZGEHSUTYBGRHQX-UHFFFAOYSA-N
XLogP1.22
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methyl-4,6-dinitrobenzoyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2,4,6-trinitrobenzoic acid
CID 8518
azane;2,4,6-trinitrobenzoic acid
CID 173315139
N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide
CID 176910821
3-methyl-5-nitrophthalic acid
CID 18429286
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
CID 151925186
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4,6-dinitrobenzoyl)carbamic acid?
The IUPAC name of (2-methyl-4,6-dinitrobenzoyl)carbamic acid (CID 88762705) is (2-methyl-4,6-dinitrobenzoyl)carbamic acid.
What is the SMILES notation for (2-methyl-4,6-dinitrobenzoyl)carbamic acid?
The canonical SMILES for (2-methyl-4,6-dinitrobenzoyl)carbamic acid is Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(=O)NC(=O)O.
What is the InChIKey of (2-methyl-4,6-dinitrobenzoyl)carbamic acid?
The InChIKey is ZGEHSUTYBGRHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O7/c1-4-2-5(11(16)17)3-6(12(18)19)7(4)8(13)10-9(14)15/h2-3H,1H3,(H,10,13)(H,14,15).
What are the key properties of (2-methyl-4,6-dinitrobenzoyl)carbamic acid?
(2-methyl-4,6-dinitrobenzoyl)carbamic acid has a molecular weight of 269.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4,6-dinitrobenzoyl)carbamic acid is sourced from PubChem (CID 88762705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).