1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol

C12H10ClNO3 — CID 56837884

IUPAC1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1C(O)C#CC1CC1
InChIInChI=1S/C12H10ClNO3/c13-9-4-5-11(14(16)17)10(7-9)12(15)6-3-8-1-2-8/h4-5,7-8,12,15H,1-2H2
InChIKeyPXVVEYLHNLNRFK-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.69
Rot. Bonds2

About 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol

1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol (PubChem CID 56837884) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol
PubChem CID56837884
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1C(O)C#CC1CC1
InChIInChI=1S/C12H10ClNO3/c13-9-4-5-11(14(16)17)10(7-9)12(15)6-3-8-1-2-8/h4-5,7-8,12,15H,1-2H2
InChIKeyPXVVEYLHNLNRFK-UHFFFAOYSA-N
XLogP2.69
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol 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

3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
ethyl 4-(5-chloro-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358858
(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171262875
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
4-(5-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899616
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
(5-chloro-2-nitrophenyl)-(pyrimidin-2-ylamino)methanol
CID 122234775
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
CID 171225999
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol (CID 56837884) is 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol is O=[N+]([O-])c1ccc(Cl)cc1C(O)C#CC1CC1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol?
The InChIKey is PXVVEYLHNLNRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-9-4-5-11(14(16)17)10(7-9)12(15)6-3-8-1-2-8/h4-5,7-8,12,15H,1-2H2.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol?
1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol has a molecular weight of 251.67 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol is sourced from PubChem (CID 56837884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).