(2,4-dinitrophenyl)-methylcarbamic acid

C8H7N3O6 — CID 163792600

IUPAC(2,4-dinitrophenyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c1-9(8(12)13)6-3-2-5(10(14)15)4-7(6)11(16)17/h2-4H,1H3,(H,12,13)
InChIKeyMYCHEQABEUSIJS-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.62
Rot. Bonds3

About (2,4-dinitrophenyl)-methylcarbamic acid

(2,4-dinitrophenyl)-methylcarbamic acid (PubChem CID 163792600) has the molecular formula C8H7N3O6 and a molecular weight of 241.16 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-methylcarbamic acid.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-methylcarbamic acid
PubChem CID163792600
Molecular FormulaC8H7N3O6
Molecular Weight241.16 g/mol
Exact Mass241.03
IUPAC Name(2,4-dinitrophenyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c1-9(8(12)13)6-3-2-5(10(14)15)4-7(6)11(16)17/h2-4H,1H3,(H,12,13)
InChIKeyMYCHEQABEUSIJS-UHFFFAOYSA-N
XLogP1.62
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.62
H-Bond Donors ≤ 51
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'}

Analyze (2,4-dinitrophenyl)-methylcarbamic 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-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
N',N'-bis(2,4-dinitrophenyl)oxamide
CID 53437177
N-methyl-N-(2-nitro-4-phenylphenyl)acetamide
CID 70088982
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
N-(2,4-dinitrophenyl)butanehydrazide
CID 132775513
2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
CID 102636088
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
[N,N-dimethyl-N'-(N-methyl-2,4-dinitroanilino)carbamimidoyl] benzoate
CID 5259918
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
1-(2-hydroxy-4-nitrophenyl)-1,3-dimethylurea
CID 19818309

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-methylcarbamic acid?
The IUPAC name of (2,4-dinitrophenyl)-methylcarbamic acid (CID 163792600) is (2,4-dinitrophenyl)-methylcarbamic acid.
What is the SMILES notation for (2,4-dinitrophenyl)-methylcarbamic acid?
The canonical SMILES for (2,4-dinitrophenyl)-methylcarbamic acid is CN(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl)-methylcarbamic acid?
The InChIKey is MYCHEQABEUSIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O6/c1-9(8(12)13)6-3-2-5(10(14)15)4-7(6)11(16)17/h2-4H,1H3,(H,12,13).
What are the key properties of (2,4-dinitrophenyl)-methylcarbamic acid?
(2,4-dinitrophenyl)-methylcarbamic acid has a molecular weight of 241.16 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-methylcarbamic acid is sourced from PubChem (CID 163792600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).