3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile

C14H9ClN2O3S — CID 76945243

IUPAC3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCOc1ccc(C(Cl)=C(C#N)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN2O3S/c1-20-12-5-4-9(7-11(12)17(18)19)14(15)10(8-16)13-3-2-6-21-13/h2-7H,1H3
InChIKeyGHJAVJVKAXCTOB-UHFFFAOYSA-N
MW320.76 g/mol
LogP4.30
Rot. Bonds4

About 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile

3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 76945243) has the molecular formula C14H9ClN2O3S and a molecular weight of 320.76 g/mol. Its IUPAC name is 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID76945243
Molecular FormulaC14H9ClN2O3S
Molecular Weight320.76 g/mol
Exact Mass320.00
IUPAC Name3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCOc1ccc(C(Cl)=C(C#N)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN2O3S/c1-20-12-5-4-9(7-11(12)17(18)19)14(15)10(8-16)13-3-2-6-21-13/h2-7H,1H3
InChIKeyGHJAVJVKAXCTOB-UHFFFAOYSA-N
XLogP4.30
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-3-(2-methyl-6-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945274
(E)-3-chloro-3-(4-chloro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113397221
(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 55162860
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945286
3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 69205614
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 8915009
3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 76945308
3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 76945241
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 112720405
(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile
CID 11561380
(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 912022

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 76945243) is 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile is COc1ccc(C(Cl)=C(C#N)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is GHJAVJVKAXCTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3S/c1-20-12-5-4-9(7-11(12)17(18)19)14(15)10(8-16)13-3-2-6-21-13/h2-7H,1H3.
What are the key properties of 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile?
3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 320.76 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 76945243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).