4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile

C14H11N3O4 — CID 78965081

IUPAC4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2cccc(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4/c15-7-9-4-5-11(12(6-9)17(20)21)16-8-10-2-1-3-13(18)14(10)19/h1-6,16,18-19H,8H2
InChIKeyUFZMJPWXPJMMEC-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.49
Rot. Bonds4

About 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile

4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile (PubChem CID 78965081) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
PubChem CID78965081
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2cccc(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4/c15-7-9-4-5-11(12(6-9)17(20)21)16-8-10-2-1-3-13(18)14(10)19/h1-6,16,18-19H,8H2
InChIKeyUFZMJPWXPJMMEC-UHFFFAOYSA-N
XLogP2.49
TPSA119.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
CID 133270552
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile
CID 2766123
2-methyl-6-[(4-methyl-2-nitroanilino)methyl]phenol
CID 115951296

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile (CID 78965081) is 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCc2cccc(O)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile?
The InChIKey is UFZMJPWXPJMMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c15-7-9-4-5-11(12(6-9)17(20)21)16-8-10-2-1-3-13(18)14(10)19/h1-6,16,18-19H,8H2.
What are the key properties of 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile?
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile has a molecular weight of 285.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 78965081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).