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

C9H11ClN2O3 — CID 104835712

IUPAC1-(3-chloro-2-nitroanilino)propan-2-ol
SMILESCC(O)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O3/c1-6(13)5-11-8-4-2-3-7(10)9(8)12(14)15/h2-4,6,11,13H,5H2,1H3
InChIKeyRMHXZQWWCUFGBN-UHFFFAOYSA-N
MW230.65 g/mol
LogP2.04
Rot. Bonds4

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

1-(3-chloro-2-nitroanilino)propan-2-ol (PubChem CID 104835712) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 1-(3-chloro-2-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-2-nitroanilino)propan-2-ol
PubChem CID104835712
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name1-(3-chloro-2-nitroanilino)propan-2-ol
SMILESCC(O)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O3/c1-6(13)5-11-8-4-2-3-7(10)9(8)12(14)15/h2-4,6,11,13H,5H2,1H3
InChIKeyRMHXZQWWCUFGBN-UHFFFAOYSA-N
XLogP2.04
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160
2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
CID 104836081
3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid
CID 104835199
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
(2R)-1-(3-chloro-2-methylanilino)propan-2-ol
CID 39240251
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
3-(3-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185650
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitroanilino)propan-2-ol?
The IUPAC name of 1-(3-chloro-2-nitroanilino)propan-2-ol (CID 104835712) is 1-(3-chloro-2-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-(3-chloro-2-nitroanilino)propan-2-ol?
The canonical SMILES for 1-(3-chloro-2-nitroanilino)propan-2-ol is CC(O)CNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-2-nitroanilino)propan-2-ol?
The InChIKey is RMHXZQWWCUFGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-6(13)5-11-8-4-2-3-7(10)9(8)12(14)15/h2-4,6,11,13H,5H2,1H3.
What are the key properties of 1-(3-chloro-2-nitroanilino)propan-2-ol?
1-(3-chloro-2-nitroanilino)propan-2-ol has a molecular weight of 230.65 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitroanilino)propan-2-ol is sourced from PubChem (CID 104835712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).