2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid

C15H13N3O8 — CID 175812990

IUPAC2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid
SMILESO=C(O)NCc1cccc([N+](=O)[O-])c1.O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4.C7H5NO4/c11-8(12)9-5-6-2-1-3-7(4-6)10(13)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,9H,5H2,(H,11,12);1-4H,(H,9,10)
InChIKeyFXMMUSLAMAWBKF-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.66
Rot. Bonds5

About 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid

2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid (PubChem CID 175812990) has the molecular formula C15H13N3O8 and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid.

Molecular Properties

Compound Name2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid
PubChem CID175812990
Molecular FormulaC15H13N3O8
Molecular Weight363.28 g/mol
Exact Mass363.07
IUPAC Name2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid
SMILESO=C(O)NCc1cccc([N+](=O)[O-])c1.O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4.C7H5NO4/c11-8(12)9-5-6-2-1-3-7(4-6)10(13)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,9H,5H2,(H,11,12);1-4H,(H,9,10)
InChIKeyFXMMUSLAMAWBKF-UHFFFAOYSA-N
XLogP2.66
TPSA172.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.66
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-iodo-N-[(3-nitrophenyl)methyl]benzamide
CID 47450330
benzene;2-nitrobenzoic acid
CID 19891435
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
[3-(2-nitroanilino)phenyl]methylcarbamic acid
CID 70031184
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid?
The IUPAC name of 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid (CID 175812990) is 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid.
What is the SMILES notation for 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid?
The canonical SMILES for 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid is O=C(O)NCc1cccc([N+](=O)[O-])c1.O=C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid?
The InChIKey is FXMMUSLAMAWBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4.C7H5NO4/c11-8(12)9-5-6-2-1-3-7(4-6)10(13)14;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,9H,5H2,(H,11,12);1-4H,(H,9,10).
What are the key properties of 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid?
2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid has a molecular weight of 363.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid is sourced from PubChem (CID 175812990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).