6-cyano-2-hydroxy-3-nitrobenzoic acid

C8H4N2O5 — CID 131403400

IUPAC6-cyano-2-hydroxy-3-nitrobenzoic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(O)c1C(=O)O
InChIInChI=1S/C8H4N2O5/c9-3-4-1-2-5(10(14)15)7(11)6(4)8(12)13/h1-2,11H,(H,12,13)
InChIKeyMUCAXZXAYIIBIT-UHFFFAOYSA-N
MW208.13 g/mol
LogP0.87
Rot. Bonds2

About 6-cyano-2-hydroxy-3-nitrobenzoic acid

6-cyano-2-hydroxy-3-nitrobenzoic acid (PubChem CID 131403400) has the molecular formula C8H4N2O5 and a molecular weight of 208.13 g/mol. Its IUPAC name is 6-cyano-2-hydroxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name6-cyano-2-hydroxy-3-nitrobenzoic acid
PubChem CID131403400
Molecular FormulaC8H4N2O5
Molecular Weight208.13 g/mol
Exact Mass208.01
IUPAC Name6-cyano-2-hydroxy-3-nitrobenzoic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(O)c1C(=O)O
InChIInChI=1S/C8H4N2O5/c9-3-4-1-2-5(10(14)15)7(11)6(4)8(12)13/h1-2,11H,(H,12,13)
InChIKeyMUCAXZXAYIIBIT-UHFFFAOYSA-N
XLogP0.87
TPSA124.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 50.87
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
4-(aminomethyl)-2-cyano-6-nitrobenzoic acid
CID 134651927
2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
CID 119013505
2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile
CID 171025784
2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
CID 134615279
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
2-amino-3-hydroxy-6-nitrobenzoic acid
CID 138958646

Frequently Asked Questions

What is the IUPAC name of 6-cyano-2-hydroxy-3-nitrobenzoic acid?
The IUPAC name of 6-cyano-2-hydroxy-3-nitrobenzoic acid (CID 131403400) is 6-cyano-2-hydroxy-3-nitrobenzoic acid.
What is the SMILES notation for 6-cyano-2-hydroxy-3-nitrobenzoic acid?
The canonical SMILES for 6-cyano-2-hydroxy-3-nitrobenzoic acid is N#Cc1ccc([N+](=O)[O-])c(O)c1C(=O)O.
What is the InChIKey of 6-cyano-2-hydroxy-3-nitrobenzoic acid?
The InChIKey is MUCAXZXAYIIBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O5/c9-3-4-1-2-5(10(14)15)7(11)6(4)8(12)13/h1-2,11H,(H,12,13).
What are the key properties of 6-cyano-2-hydroxy-3-nitrobenzoic acid?
6-cyano-2-hydroxy-3-nitrobenzoic acid has a molecular weight of 208.13 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-2-hydroxy-3-nitrobenzoic acid is sourced from PubChem (CID 131403400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).