4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile

C16H9ClN2O3 — CID 4811033

IUPAC4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H9ClN2O3/c17-14-7-3-11(9-15(14)19(21)22)4-8-16(20)13-5-1-12(10-18)2-6-13/h1-9H
InChIKeyXYQWDMITAGQSRQ-UHFFFAOYSA-N
MW312.71 g/mol
LogP4.02
Rot. Bonds4

About 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile

4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile (PubChem CID 4811033) has the molecular formula C16H9ClN2O3 and a molecular weight of 312.71 g/mol. Its IUPAC name is 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
PubChem CID4811033
Molecular FormulaC16H9ClN2O3
Molecular Weight312.71 g/mol
Exact Mass312.03
IUPAC Name4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H9ClN2O3/c17-14-7-3-11(9-15(14)19(21)22)4-8-16(20)13-5-1-12(10-18)2-6-13/h1-9H
InChIKeyXYQWDMITAGQSRQ-UHFFFAOYSA-N
XLogP4.02
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830
2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 42374187
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8815018
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile (CID 4811033) is 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile is N#Cc1ccc(C(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile?
The InChIKey is XYQWDMITAGQSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O3/c17-14-7-3-11(9-15(14)19(21)22)4-8-16(20)13-5-1-12(10-18)2-6-13/h1-9H.
What are the key properties of 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile?
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile has a molecular weight of 312.71 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 4811033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).