(5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one

C17H11Cl2N3O3 — CID 96893987

IUPAC(5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl2N3O3/c1-10-20-15(8-11-2-5-13(6-3-11)22(24)25)17(23)21(10)16-9-12(18)4-7-14(16)19/h2-9H,1H3/b15-8-
InChIKeyYCFCMEXHSODFEL-NVNXTCNLSA-N
MW376.20 g/mol
LogP4.71
Rot. Bonds3

About (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one

(5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (PubChem CID 96893987) has the molecular formula C17H11Cl2N3O3 and a molecular weight of 376.20 g/mol. Its IUPAC name is (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
PubChem CID96893987
Molecular FormulaC17H11Cl2N3O3
Molecular Weight376.20 g/mol
Exact Mass375.02
IUPAC Name(5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl2N3O3/c1-10-20-15(8-11-2-5-13(6-3-11)22(24)25)17(23)21(10)16-9-12(18)4-7-14(16)19/h2-9H,1H3/b15-8-
InChIKeyYCFCMEXHSODFEL-NVNXTCNLSA-N
XLogP4.71
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (CID 96893987) is (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1cc(Cl)ccc1Cl.
What is the InChIKey of (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The InChIKey is YCFCMEXHSODFEL-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3/c1-10-20-15(8-11-2-5-13(6-3-11)22(24)25)17(23)21(10)16-9-12(18)4-7-14(16)19/h2-9H,1H3/b15-8-.
What are the key properties of (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
(5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one has a molecular weight of 376.20 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2,5-dichlorophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 96893987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).