(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile

C13H7ClN2O2S — CID 977770

IUPAC(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H7ClN2O2S/c14-13-6-5-12(19-13)7-10(8-15)9-1-3-11(4-2-9)16(17)18/h1-7H/b10-7+
InChIKeyMXWMYJFESVXESI-JXMROGBWSA-N
MW290.73 g/mol
LogP4.37
Rot. Bonds3

About (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 977770) has the molecular formula C13H7ClN2O2S and a molecular weight of 290.73 g/mol. Its IUPAC name is (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID977770
Molecular FormulaC13H7ClN2O2S
Molecular Weight290.73 g/mol
Exact Mass289.99
IUPAC Name(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H7ClN2O2S/c14-13-6-5-12(19-13)7-10(8-15)9-1-3-11(4-2-9)16(17)18/h1-7H/b10-7+
InChIKeyMXWMYJFESVXESI-JXMROGBWSA-N
XLogP4.37
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 54.37
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

(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954957
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695689
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate
CID 2243006
(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 977770) is (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is MXWMYJFESVXESI-JXMROGBWSA-N. The full InChI is InChI=1S/C13H7ClN2O2S/c14-13-6-5-12(19-13)7-10(8-15)9-1-3-11(4-2-9)16(17)18/h1-7H/b10-7+.
What are the key properties of (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 290.73 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 977770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).