(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C15H7ClF3N3O2 — CID 24662588

IUPAC(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H7ClF3N3O2/c16-13-3-2-12(22(23)24)6-9(13)5-10(7-20)14-4-1-11(8-21-14)15(17,18)19/h1-6,8H/b10-5+
InChIKeySEJVCZGGZUNEKX-BJMVGYQFSA-N
MW353.69 g/mol
LogP4.73
Rot. Bonds3

About (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 24662588) has the molecular formula C15H7ClF3N3O2 and a molecular weight of 353.69 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID24662588
Molecular FormulaC15H7ClF3N3O2
Molecular Weight353.69 g/mol
Exact Mass353.02
IUPAC Name(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H7ClF3N3O2/c16-13-3-2-12(22(23)24)6-9(13)5-10(7-20)14-4-1-11(8-21-14)15(17,18)19/h1-6,8H/b10-5+
InChIKeySEJVCZGGZUNEKX-BJMVGYQFSA-N
XLogP4.73
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.69
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 103598541
(Z)-3-(5-hydroxy-2-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 132969970
(Z)-3-[5-(3-nitrophenyl)furan-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662569
(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633047
(Z)-3-(2,6-dichlorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662540
(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662545
(Z)-3-naphthalen-1-yl-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662512
(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 47046234
(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile
CID 12012670
(Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662616
(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662539
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108853923

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 24662588) is (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is N#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is SEJVCZGGZUNEKX-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H7ClF3N3O2/c16-13-3-2-12(22(23)24)6-9(13)5-10(7-20)14-4-1-11(8-21-14)15(17,18)19/h1-6,8H/b10-5+.
What are the key properties of (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 353.69 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 24662588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).