5-(hydroxyiminomethyl)-2-nitrobenzoic acid

C8H6N2O5 — CID 172829648

IUPAC5-(hydroxyiminomethyl)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(C=NO)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O5/c11-8(12)6-3-5(4-9-13)1-2-7(6)10(14)15/h1-4,13H,(H,11,12)
InChIKeyVIOGWGLJAFBBBE-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.10
Rot. Bonds3

About 5-(hydroxyiminomethyl)-2-nitrobenzoic acid

5-(hydroxyiminomethyl)-2-nitrobenzoic acid (PubChem CID 172829648) has the molecular formula C8H6N2O5 and a molecular weight of 210.15 g/mol. Its IUPAC name is 5-(hydroxyiminomethyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(hydroxyiminomethyl)-2-nitrobenzoic acid
PubChem CID172829648
Molecular FormulaC8H6N2O5
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC Name5-(hydroxyiminomethyl)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(C=NO)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O5/c11-8(12)6-3-5(4-9-13)1-2-7(6)10(14)15/h1-4,13H,(H,11,12)
InChIKeyVIOGWGLJAFBBBE-UHFFFAOYSA-N
XLogP1.10
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(3-chloro-4-nitrophenyl)methylidene]hydroxylamine
CID 91620003
(NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine
CID 59034617
CID 131882464
CID 131882464
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
CID 51354468
5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid
CID 126055980
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
3-carboxy-4-nitrobenzenediazonium
CID 87256955
CID 91046691
CID 91046691
benzene;2-nitrobenzoic acid
CID 19891435
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxyiminomethyl)-2-nitrobenzoic acid?
The IUPAC name of 5-(hydroxyiminomethyl)-2-nitrobenzoic acid (CID 172829648) is 5-(hydroxyiminomethyl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(hydroxyiminomethyl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(hydroxyiminomethyl)-2-nitrobenzoic acid is O=C(O)c1cc(C=NO)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(hydroxyiminomethyl)-2-nitrobenzoic acid?
The InChIKey is VIOGWGLJAFBBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5/c11-8(12)6-3-5(4-9-13)1-2-7(6)10(14)15/h1-4,13H,(H,11,12).
What are the key properties of 5-(hydroxyiminomethyl)-2-nitrobenzoic acid?
5-(hydroxyiminomethyl)-2-nitrobenzoic acid has a molecular weight of 210.15 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxyiminomethyl)-2-nitrobenzoic acid is sourced from PubChem (CID 172829648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).