1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol

C10H13ClN2O4 — CID 171894192

IUPAC1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
SMILESNc1ccc(C(O)C(O)CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4/c11-4-3-9(14)10(15)6-1-2-7(12)8(5-6)13(16)17/h1-2,5,9-10,14-15H,3-4,12H2
InChIKeyJWCBETJROVRXFJ-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.20
Rot. Bonds5

About 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol

1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol (PubChem CID 171894192) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
PubChem CID171894192
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Name1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
SMILESNc1ccc(C(O)C(O)CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4/c11-4-3-9(14)10(15)6-1-2-7(12)8(5-6)13(16)17/h1-2,5,9-10,14-15H,3-4,12H2
InChIKeyJWCBETJROVRXFJ-UHFFFAOYSA-N
XLogP1.20
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol 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

1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one
CID 171894817
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856314
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171894304
(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
CID 95732360
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875056

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol?
The IUPAC name of 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol (CID 171894192) is 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol.
What is the SMILES notation for 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol?
The canonical SMILES for 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol is Nc1ccc(C(O)C(O)CCCl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol?
The InChIKey is JWCBETJROVRXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4/c11-4-3-9(14)10(15)6-1-2-7(12)8(5-6)13(16)17/h1-2,5,9-10,14-15H,3-4,12H2.
What are the key properties of 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol?
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol has a molecular weight of 260.68 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol is sourced from PubChem (CID 171894192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).