(5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one

C18H14ClN3O3 — CID 46497467

IUPAC(5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1C
InChIInChI=1S/C18H14ClN3O3/c1-11-9-14(19)5-8-17(11)21-12(2)20-16(18(21)23)10-13-3-6-15(7-4-13)22(24)25/h3-10H,1-2H3/b16-10-
InChIKeyDFNIOSQQOFQORJ-YBEGLDIGSA-N
MW355.78 g/mol
LogP4.36
Rot. Bonds3

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

(5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (PubChem CID 46497467) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is (5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
PubChem CID46497467
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name(5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1C
InChIInChI=1S/C18H14ClN3O3/c1-11-9-14(19)5-8-17(11)21-12(2)20-16(18(21)23)10-13-3-6-15(7-4-13)22(24)25/h3-10H,1-2H3/b16-10-
InChIKeyDFNIOSQQOFQORJ-YBEGLDIGSA-N
XLogP4.36
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.36
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-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (CID 46497467) is (5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1C.
What is the InChIKey of (5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The InChIKey is DFNIOSQQOFQORJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-11-9-14(19)5-8-17(11)21-12(2)20-16(18(21)23)10-13-3-6-15(7-4-13)22(24)25/h3-10H,1-2H3/b16-10-.
What are the key properties of (5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
(5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one has a molecular weight of 355.78 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-chloro-2-methylphenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 46497467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).