3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol

C9H8ClNO3 — CID 79334896

IUPAC3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
SMILESO=[N+]([O-])c1cc(C=CCO)ccc1Cl
InChIInChI=1S/C9H8ClNO3/c10-8-4-3-7(2-1-5-12)6-9(8)11(13)14/h1-4,6,12H,5H2
InChIKeyFUJWOXYVUGNWGW-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.25
Rot. Bonds3

About 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol

3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol (PubChem CID 79334896) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
PubChem CID79334896
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
SMILESO=[N+]([O-])c1cc(C=CCO)ccc1Cl
InChIInChI=1S/C9H8ClNO3/c10-8-4-3-7(2-1-5-12)6-9(8)11(13)14/h1-4,6,12H,5H2
InChIKeyFUJWOXYVUGNWGW-UHFFFAOYSA-N
XLogP2.25
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.25
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'}

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Related Compounds

3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
CID 169453917
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
1-chloro-4-dec-1-enyl-2-nitrobenzene
CID 139645315
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol
CID 14835708
3-(3-amino-4-chlorophenyl)prop-2-en-1-ol
CID 169453053
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide
CID 103598941
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol (CID 79334896) is 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol is O=[N+]([O-])c1cc(C=CCO)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol?
The InChIKey is FUJWOXYVUGNWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-8-4-3-7(2-1-5-12)6-9(8)11(13)14/h1-4,6,12H,5H2.
What are the key properties of 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol?
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol has a molecular weight of 213.62 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol is sourced from PubChem (CID 79334896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).