1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol

C9H12ClN3O3 — CID 2860116

IUPAC1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
SMILESNCC(O)CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O3/c10-8-3-6(13(15)16)1-2-9(8)12-5-7(14)4-11/h1-3,7,12,14H,4-5,11H2
InChIKeyNZJQJVVJMZHOKM-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.98
Rot. Bonds5

About 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol

1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol (PubChem CID 2860116) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
PubChem CID2860116
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Name1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
SMILESNCC(O)CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O3/c10-8-3-6(13(15)16)1-2-9(8)12-5-7(14)4-11/h1-3,7,12,14H,4-5,11H2
InChIKeyNZJQJVVJMZHOKM-UHFFFAOYSA-N
XLogP0.98
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

HC Yellow no. 12
CID 5182864
1-(2-Chloro-4-nitrophenyl)piperazine
CID 2771331
HC Yellow no. 10
CID 3621694
2-((4-Amino-2-chloro-5-nitrophenyl)amino)ethanol
CID 5490271
1,2-Propanediol, 3-((4-amino-2-chloro-5-nitrophenyl)amino)-
CID 9903344
HC Red 11
CID 22320962
Morpholine, 4-(2-chloro-4-nitrophenyl)-
CID 108711
(2-Chloro-4-nitrophenyl)(3-morpholin-4-ylpropyl)amine
CID 2870846
Disperse Red 13
CID 18516
2,2'-((3-Chloro-4-((4-nitrophenyl)azo)phenyl)imino)bisethanol
CID 20663
2-((2-((2-Chloro-4-nitrophenyl)amino)ethyl)(2,4-dinitrophenyl)amino)ethanol
CID 3111396
2-chloro-N-(2-methyl-2-morpholin-4-ylpropyl)-4-nitroaniline
CID 4780687

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol?
The IUPAC name of 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol (CID 2860116) is 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol?
The canonical SMILES for 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol is NCC(O)CNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol?
The InChIKey is NZJQJVVJMZHOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c10-8-3-6(13(15)16)1-2-9(8)12-5-7(14)4-11/h1-3,7,12,14H,4-5,11H2.
What are the key properties of 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol?
1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol has a molecular weight of 245.67 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol is sourced from PubChem (CID 2860116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).