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

C16H9ClN2O3 — CID 52643830

IUPAC3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H9ClN2O3/c17-14-6-4-11(9-15(14)19(21)22)5-7-16(20)13-3-1-2-12(8-13)10-18/h1-9H/b7-5+
InChIKeyAAKGXEJWTXZBIT-FNORWQNLSA-N
MW312.71 g/mol
LogP4.02
Rot. Bonds4

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

3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile (PubChem CID 52643830) has the molecular formula C16H9ClN2O3 and a molecular weight of 312.71 g/mol. Its IUPAC name is 3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
PubChem CID52643830
Molecular FormulaC16H9ClN2O3
Molecular Weight312.71 g/mol
Exact Mass312.03
IUPAC Name3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H9ClN2O3/c17-14-6-4-11(9-15(14)19(21)22)5-7-16(20)13-3-1-2-12(8-13)10-18/h1-9H/b7-5+
InChIKeyAAKGXEJWTXZBIT-FNORWQNLSA-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-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
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
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 42374187
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile (CID 52643830) is 3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile is N#Cc1cccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile?
The InChIKey is AAKGXEJWTXZBIT-FNORWQNLSA-N. The full InChI is InChI=1S/C16H9ClN2O3/c17-14-6-4-11(9-15(14)19(21)22)5-7-16(20)13-3-1-2-12(8-13)10-18/h1-9H/b7-5+.
What are the key properties of 3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile?
3-[(E)-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 3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 52643830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).