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

C17H12BrN3O3 — CID 75539002

IUPAC(5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1Br
InChIInChI=1S/C17H12BrN3O3/c1-11-19-15(10-12-6-8-13(9-7-12)21(23)24)17(22)20(11)16-5-3-2-4-14(16)18/h2-10H,1H3/b15-10-
InChIKeyICYWXRFDBGXXFX-GDNBJRDFSA-N
MW386.21 g/mol
LogP4.16
Rot. Bonds3

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

(5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (PubChem CID 75539002) has the molecular formula C17H12BrN3O3 and a molecular weight of 386.21 g/mol. Its IUPAC name is (5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
PubChem CID75539002
Molecular FormulaC17H12BrN3O3
Molecular Weight386.21 g/mol
Exact Mass385.01
IUPAC Name(5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1Br
InChIInChI=1S/C17H12BrN3O3/c1-11-19-15(10-12-6-8-13(9-7-12)21(23)24)17(22)20(11)16-5-3-2-4-14(16)18/h2-10H,1H3/b15-10-
InChIKeyICYWXRFDBGXXFX-GDNBJRDFSA-N
XLogP4.16
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 54.16
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-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (CID 75539002) is (5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1Br.
What is the InChIKey of (5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The InChIKey is ICYWXRFDBGXXFX-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12BrN3O3/c1-11-19-15(10-12-6-8-13(9-7-12)21(23)24)17(22)20(11)16-5-3-2-4-14(16)18/h2-10H,1H3/b15-10-.
What are the key properties of (5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
(5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one has a molecular weight of 386.21 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bromophenyl)-2-methyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 75539002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).