4-[(2-nitroanilino)methyl]benzene-1,2-diol

C13H12N2O4 — CID 43718150

IUPAC4-[(2-nitroanilino)methyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(O)c(O)c1
InChIInChI=1S/C13H12N2O4/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(18)19/h1-7,14,16-17H,8H2
InChIKeyMBVZXZZGEOYGIX-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.62
Rot. Bonds4

About 4-[(2-nitroanilino)methyl]benzene-1,2-diol

4-[(2-nitroanilino)methyl]benzene-1,2-diol (PubChem CID 43718150) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[(2-nitroanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2-nitroanilino)methyl]benzene-1,2-diol
PubChem CID43718150
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name4-[(2-nitroanilino)methyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(O)c(O)c1
InChIInChI=1S/C13H12N2O4/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(18)19/h1-7,14,16-17H,8H2
InChIKeyMBVZXZZGEOYGIX-UHFFFAOYSA-N
XLogP2.62
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-Hydroxyanilino)methyl]benzene-1,2-diol
CID 21321401
4-[(4-Nitroanilino)methyl]benzene-1,2-diol
CID 43719772
2-anilino-N-[(3,4-dihydroxyphenyl)methyl]acetamide
CID 122189950
(E)-3-(3,4-dihydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 46703220
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-nitroaniline
CID 592096
4-(Benzylamino)-3-nitrophenol
CID 24873461
4-[(4-Nitroanilino)methyl]phenol
CID 43226460
4-[(3-Nitroanilino)methyl]benzene-1,2-diol
CID 43717960
N1-(3,4-dihydroxyphenethyl)-N2-(3-nitrophenyl)oxalamide
CID 52942022
4-[(3-Hydroxyanilino)methyl]benzene-1,2-diol
CID 21321421
4-[(3,4-Dihydroxyanilino)methyl]benzene-1,2-diol
CID 58083466
4-(Anilinomethyl)benzene-1,2-diol
CID 28424104

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitroanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2-nitroanilino)methyl]benzene-1,2-diol (CID 43718150) is 4-[(2-nitroanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2-nitroanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2-nitroanilino)methyl]benzene-1,2-diol is O=[N+]([O-])c1ccccc1NCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2-nitroanilino)methyl]benzene-1,2-diol?
The InChIKey is MBVZXZZGEOYGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(18)19/h1-7,14,16-17H,8H2.
What are the key properties of 4-[(2-nitroanilino)methyl]benzene-1,2-diol?
4-[(2-nitroanilino)methyl]benzene-1,2-diol has a molecular weight of 260.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitroanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 43718150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).