4-isocyanato-2-nitrobenzoic acid

C8H4N2O5 — CID 169352220

IUPAC4-isocyanato-2-nitrobenzoic acid
SMILESO=C=Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4N2O5/c11-4-9-5-1-2-6(8(12)13)7(3-5)10(14)15/h1-3H,(H,12,13)
InChIKeyLOXWVMPOMSODAA-UHFFFAOYSA-N
MW208.13 g/mol
LogP1.26
Rot. Bonds3

About 4-isocyanato-2-nitrobenzoic acid

4-isocyanato-2-nitrobenzoic acid (PubChem CID 169352220) has the molecular formula C8H4N2O5 and a molecular weight of 208.13 g/mol. Its IUPAC name is 4-isocyanato-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-isocyanato-2-nitrobenzoic acid
PubChem CID169352220
Molecular FormulaC8H4N2O5
Molecular Weight208.13 g/mol
Exact Mass208.01
IUPAC Name4-isocyanato-2-nitrobenzoic acid
SMILESO=C=Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4N2O5/c11-4-9-5-1-2-6(8(12)13)7(3-5)10(14)15/h1-3H,(H,12,13)
InChIKeyLOXWVMPOMSODAA-UHFFFAOYSA-N
XLogP1.26
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-cyano-4-isocyanatobenzoic acid
CID 169355000
2-fluoro-4-isocyanatobenzoic acid
CID 169352074
4-carboxy-3-nitrophenolate
CID 54708016
4-[(1-amino-2-chloroethylidene)amino]-2-nitrobenzoic acid
CID 169365408
1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene
CID 161140943
methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
CID 169354938
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
benzene;2-nitrobenzoic acid
CID 19891435

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2-nitrobenzoic acid?
The IUPAC name of 4-isocyanato-2-nitrobenzoic acid (CID 169352220) is 4-isocyanato-2-nitrobenzoic acid.
What is the SMILES notation for 4-isocyanato-2-nitrobenzoic acid?
The canonical SMILES for 4-isocyanato-2-nitrobenzoic acid is O=C=Nc1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-isocyanato-2-nitrobenzoic acid?
The InChIKey is LOXWVMPOMSODAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O5/c11-4-9-5-1-2-6(8(12)13)7(3-5)10(14)15/h1-3H,(H,12,13).
What are the key properties of 4-isocyanato-2-nitrobenzoic acid?
4-isocyanato-2-nitrobenzoic acid has a molecular weight of 208.13 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-nitrobenzoic acid is sourced from PubChem (CID 169352220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).