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

C9H12ClN3O3 — CID 7104383

IUPAC(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
SMILESNC[C@H](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/t7-/m0/s1
InChIKeyNZJQJVVJMZHOKM-ZETCQYMHSA-N
MW245.67 g/mol
LogP0.98
Rot. Bonds5

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

(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol (PubChem CID 7104383) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is (2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
PubChem CID7104383
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Name(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
SMILESNC[C@H](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/t7-/m0/s1
InChIKeyNZJQJVVJMZHOKM-ZETCQYMHSA-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

2-(2-chloro-4-nitroanilino)-1-cyclopropylethanol
CID 55218910
1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 3119339
N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
CID 63120881
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
N,2-dichloro-4-nitroaniline
CID 57242965
1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol
CID 168639913
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol?
The IUPAC name of (2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol (CID 7104383) is (2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol is NC[C@H](O)CNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol?
The InChIKey is NZJQJVVJMZHOKM-ZETCQYMHSA-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/t7-/m0/s1.
What are the key properties of (2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol?
(2S)-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 (2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol is sourced from PubChem (CID 7104383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).