2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine

C24H18N4O9 — CID 139202987

IUPAC2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine
SMILESO/N=C/c1cc[nH+]c2ccccc12.O=C(O)c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O.2C7H5NO4/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h1-7,13H;2*1-4H,(H,9,10)/b12-7+;;
InChIKeyBRDJRPFGFOUZSV-CURPJKDSSA-N
MW506.43 g/mol
LogP2.71
Rot. Bonds5

About 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine

2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine (PubChem CID 139202987) has the molecular formula C24H18N4O9 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine.

Molecular Properties

Compound Name2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine
PubChem CID139202987
Molecular FormulaC24H18N4O9
Molecular Weight506.43 g/mol
Exact Mass506.11
IUPAC Name2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine
SMILESO/N=C/c1cc[nH+]c2ccccc12.O=C(O)c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O.2C7H5NO4/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h1-7,13H;2*1-4H,(H,9,10)/b12-7+;;
InChIKeyBRDJRPFGFOUZSV-CURPJKDSSA-N
XLogP2.71
TPSA210.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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CID 70569623
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Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine?
The IUPAC name of 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine (CID 139202987) is 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine.
What is the SMILES notation for 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine?
The canonical SMILES for 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine is O/N=C/c1cc[nH+]c2ccccc12.O=C(O)c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine?
The InChIKey is BRDJRPFGFOUZSV-CURPJKDSSA-N. The full InChI is InChI=1S/C10H8N2O.2C7H5NO4/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h1-7,13H;2*1-4H,(H,9,10)/b12-7+;;.
What are the key properties of 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine?
2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine has a molecular weight of 506.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzoate;2-nitrobenzoic acid;(NE)-N-(quinolin-1-ium-4-ylmethylidene)hydroxylamine is sourced from PubChem (CID 139202987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).