(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C17H10Cl2N4O2 — CID 5289900

IUPAC(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3c(Cl)ccc([N+](=O)[O-])c3Cl)[nH]c2c1
InChIInChI=1S/C17H10Cl2N4O2/c1-9-2-4-13-14(6-9)22-17(21-13)10(8-20)7-11-12(18)3-5-15(16(11)19)23(24)25/h2-7H,1H3,(H,21,22)/b10-7+
InChIKeyGVCJVUNXVPVDAN-JXMROGBWSA-N
MW373.20 g/mol
LogP5.15
Rot. Bonds3

About (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5289900) has the molecular formula C17H10Cl2N4O2 and a molecular weight of 373.20 g/mol. Its IUPAC name is (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID5289900
Molecular FormulaC17H10Cl2N4O2
Molecular Weight373.20 g/mol
Exact Mass372.02
IUPAC Name(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3c(Cl)ccc([N+](=O)[O-])c3Cl)[nH]c2c1
InChIInChI=1S/C17H10Cl2N4O2/c1-9-2-4-13-14(6-9)22-17(21-13)10(8-20)7-11-12(18)3-5-15(16(11)19)23(24)25/h2-7H,1H3,(H,21,22)/b10-7+
InChIKeyGVCJVUNXVPVDAN-JXMROGBWSA-N
XLogP5.15
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.20
LogP ≤ 55.15
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 5289900) is (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3c(Cl)ccc([N+](=O)[O-])c3Cl)[nH]c2c1.
What is the InChIKey of (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is GVCJVUNXVPVDAN-JXMROGBWSA-N. The full InChI is InChI=1S/C17H10Cl2N4O2/c1-9-2-4-13-14(6-9)22-17(21-13)10(8-20)7-11-12(18)3-5-15(16(11)19)23(24)25/h2-7H,1H3,(H,21,22)/b10-7+.
What are the key properties of (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 373.20 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5289900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).