4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde

C14H12N2O4 — CID 114332727

IUPAC4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c17-9-10-5-6-12(13(7-10)16(19)20)15-8-11-3-1-2-4-14(11)18/h1-7,9,15,18H,8H2
InChIKeyCMXFIYCKHAHWEM-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.72
Rot. Bonds5

About 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde

4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde (PubChem CID 114332727) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
PubChem CID114332727
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c17-9-10-5-6-12(13(7-10)16(19)20)15-8-11-3-1-2-4-14(11)18/h1-7,9,15,18H,8H2
InChIKeyCMXFIYCKHAHWEM-UHFFFAOYSA-N
XLogP2.72
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
CID 9112520
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
CID 83107820
4-hydroxy-3-nitrobenzaldehyde
CID 18169
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde (CID 114332727) is 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde is O=Cc1ccc(NCc2ccccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde?
The InChIKey is CMXFIYCKHAHWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-9-10-5-6-12(13(7-10)16(19)20)15-8-11-3-1-2-4-14(11)18/h1-7,9,15,18H,8H2.
What are the key properties of 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde?
4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde has a molecular weight of 272.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 114332727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).