3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid

C15H12N2O5 — CID 137085922

IUPAC3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H12N2O5/c1-9-2-3-10(15(19)20)7-13(9)16-8-11-6-12(17(21)22)4-5-14(11)18/h2-8,18H,1H3,(H,19,20)/b16-8+
InChIKeyQQJBPYZJTXBCKU-LZYBPNLTSA-N
MW300.27 g/mol
LogP3.06
Rot. Bonds4

About 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid

3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid (PubChem CID 137085922) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid
PubChem CID137085922
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H12N2O5/c1-9-2-3-10(15(19)20)7-13(9)16-8-11-6-12(17(21)22)4-5-14(11)18/h2-8,18H,1H3,(H,19,20)/b16-8+
InChIKeyQQJBPYZJTXBCKU-LZYBPNLTSA-N
XLogP3.06
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.06
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[(2-chloro-5-nitrophenyl)methylideneamino]benzoic acid
CID 126101233
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 135775232
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
CID 135682525
2-[(2,5-dichlorophenyl)iminomethyl]-4-nitrophenol
CID 690802
N-(2-methyl-5-nitrophenyl)ethanimine
CID 52920639
2-[(4-chloro-2-fluorophenyl)iminomethyl]-4-nitrophenol
CID 135595304
3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 690081
2-[(4-methoxy-2-nitrophenyl)iminomethyl]-4-nitrophenol
CID 4595228
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid (CID 137085922) is 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid?
The InChIKey is QQJBPYZJTXBCKU-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-9-2-3-10(15(19)20)7-13(9)16-8-11-6-12(17(21)22)4-5-14(11)18/h2-8,18H,1H3,(H,19,20)/b16-8+.
What are the key properties of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid?
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid has a molecular weight of 300.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid is sourced from PubChem (CID 137085922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).