(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile

C9H5ClN2O2 — CID 2393525

IUPAC(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(\Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClN2O2/c10-9(4-5-11)7-2-1-3-8(6-7)12(13)14/h1-4,6H/b9-4-
InChIKeyXMMPWCKVCAEKSD-WTKPLQERSA-N
MW208.60 g/mol
LogP2.70
Rot. Bonds2

About (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile

(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 2393525) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID2393525
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(\Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClN2O2/c10-9(4-5-11)7-2-1-3-8(6-7)12(13)14/h1-4,6H/b9-4-
InChIKeyXMMPWCKVCAEKSD-WTKPLQERSA-N
XLogP2.70
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4779847
(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal
CID 91998721
(Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 80524944
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
CID 11788684
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 98545238
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile (CID 2393525) is (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile is N#C/C=C(\Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is XMMPWCKVCAEKSD-WTKPLQERSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-9(4-5-11)7-2-1-3-8(6-7)12(13)14/h1-4,6H/b9-4-.
What are the key properties of (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile?
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 208.60 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2393525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).