(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

C18H15NO3 — CID 8856367

IUPAC(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCc1ccc(/C=C2\CCc3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15NO3/c1-12-6-7-13(11-17(12)19(21)22)10-15-9-8-14-4-2-3-5-16(14)18(15)20/h2-7,10-11H,8-9H2,1H3/b15-10+
InChIKeyQEFAJDYKHCBAMQ-XNTDXEJSSA-N
MW293.32 g/mol
LogP4.12
Rot. Bonds2

About (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 8856367) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID8856367
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCc1ccc(/C=C2\CCc3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15NO3/c1-12-6-7-13(11-17(12)19(21)22)10-15-9-8-14-4-2-3-5-16(14)18(15)20/h2-7,10-11H,8-9H2,1H3/b15-10+
InChIKeyQEFAJDYKHCBAMQ-XNTDXEJSSA-N
XLogP4.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 16796987
(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 47286347
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4815870
(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 67620772
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 22918690
(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 5351388
(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 163907659
(2E)-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 134154232
(6Z)-6-[(3-methylphenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 92525608

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 8856367) is (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is Cc1ccc(/C=C2\CCc3ccccc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is QEFAJDYKHCBAMQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12-6-7-13(11-17(12)19(21)22)10-15-9-8-14-4-2-3-5-16(14)18(15)20/h2-7,10-11H,8-9H2,1H3/b15-10+.
What are the key properties of (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 293.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 8856367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).