(2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

C15H15N3O3 — CID 1493598

IUPAC(2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C2CCCCCN12
InChIInChI=1S/C15H15N3O3/c19-15-12(16-14-8-2-1-5-9-17(14)15)10-11-6-3-4-7-13(11)18(20)21/h3-4,6-7,10H,1-2,5,8-9H2/b12-10+
InChIKeyALHMKCSDJCKWFG-ZRDIBKRKSA-N
MW285.30 g/mol
LogP2.75
Rot. Bonds2

About (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

(2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 1493598) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID1493598
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C2CCCCCN12
InChIInChI=1S/C15H15N3O3/c19-15-12(16-14-8-2-1-5-9-17(14)15)10-11-6-3-4-7-13(11)18(20)21/h3-4,6-7,10H,1-2,5,8-9H2/b12-10+
InChIKeyALHMKCSDJCKWFG-ZRDIBKRKSA-N
XLogP2.75
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.75
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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Related Compounds

(2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2324250
[2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate
CID 1493029
(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2331366
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 4589281
2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 1335990
[1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate
CID 1034128
(2Z)-2-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2306928
(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 6533590
(4Z)-4-[(2-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665257
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 1493598) is (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C2CCCCCN12.
What is the InChIKey of (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is ALHMKCSDJCKWFG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-15-12(16-14-8-2-1-5-9-17(14)15)10-11-6-3-4-7-13(11)18(20)21/h3-4,6-7,10H,1-2,5,8-9H2/b12-10+.
What are the key properties of (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 285.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 1493598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).