(2-nitrophenyl)methylcarbamic acid

C8H8N2O4 — CID 18621803

IUPAC(2-nitrophenyl)methylcarbamic acid
SMILESO=C(O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c11-8(12)9-5-6-3-1-2-4-7(6)10(13)14/h1-4,9H,5H2,(H,11,12)
InChIKeyBWGMWFHXKDRHEB-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.36
Rot. Bonds3

About (2-nitrophenyl)methylcarbamic acid

(2-nitrophenyl)methylcarbamic acid (PubChem CID 18621803) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is (2-nitrophenyl)methylcarbamic acid.

Molecular Properties

Compound Name(2-nitrophenyl)methylcarbamic acid
PubChem CID18621803
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name(2-nitrophenyl)methylcarbamic acid
SMILESO=C(O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c11-8(12)9-5-6-3-1-2-4-7(6)10(13)14/h1-4,9H,5H2,(H,11,12)
InChIKeyBWGMWFHXKDRHEB-UHFFFAOYSA-N
XLogP1.36
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671354
2,2,3,3-tetrafluoro-N-[(2-nitrophenyl)methyl]propanamide
CID 103732939
4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride
CID 119280318
5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 104607472
N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47413238
2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 65227998
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119280308

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methylcarbamic acid?
The IUPAC name of (2-nitrophenyl)methylcarbamic acid (CID 18621803) is (2-nitrophenyl)methylcarbamic acid.
What is the SMILES notation for (2-nitrophenyl)methylcarbamic acid?
The canonical SMILES for (2-nitrophenyl)methylcarbamic acid is O=C(O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methylcarbamic acid?
The InChIKey is BWGMWFHXKDRHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-8(12)9-5-6-3-1-2-4-7(6)10(13)14/h1-4,9H,5H2,(H,11,12).
What are the key properties of (2-nitrophenyl)methylcarbamic acid?
(2-nitrophenyl)methylcarbamic acid has a molecular weight of 196.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methylcarbamic acid is sourced from PubChem (CID 18621803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).