(Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile

C22H13N3O5S — CID 21381212

IUPAC(Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13N3O5S/c23-14-17(22(26)15-5-4-6-18(12-15)24(27)28)11-16-13-19(25(29)30)9-10-21(16)31-20-7-2-1-3-8-20/h1-13H/b17-11-
InChIKeyXPJYSCIONNHKAQ-BOPFTXTBSA-N
MW431.43 g/mol
LogP5.44
Rot. Bonds7

About (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile

(Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile (PubChem CID 21381212) has the molecular formula C22H13N3O5S and a molecular weight of 431.43 g/mol. Its IUPAC name is (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile
PubChem CID21381212
Molecular FormulaC22H13N3O5S
Molecular Weight431.43 g/mol
Exact Mass431.06
IUPAC Name(Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13N3O5S/c23-14-17(22(26)15-5-4-6-18(12-15)24(27)28)11-16-13-19(25(29)30)9-10-21(16)31-20-7-2-1-3-8-20/h1-13H/b17-11-
InChIKeyXPJYSCIONNHKAQ-BOPFTXTBSA-N
XLogP5.44
TPSA127.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile (CID 21381212) is (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile is N#C/C(=C/c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is XPJYSCIONNHKAQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H13N3O5S/c23-14-17(22(26)15-5-4-6-18(12-15)24(27)28)11-16-13-19(25(29)30)9-10-21(16)31-20-7-2-1-3-8-20/h1-13H/b17-11-.
What are the key properties of (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile?
(Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 431.43 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-nitrobenzoyl)-3-(5-nitro-2-phenylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21381212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).