(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one

C19H17NO3 — CID 15618567

IUPAC(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
SMILESCC1(C)C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C19H17NO3/c1-19(2)12-14(18(21)15-8-4-5-9-16(15)19)11-13-7-3-6-10-17(13)20(22)23/h3-11H,12H2,1-2H3/b14-11+
InChIKeyXOBGQJRAECNMNP-SDNWHVSQSA-N
MW307.35 g/mol
LogP4.54
Rot. Bonds2

About (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one

(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one (PubChem CID 15618567) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
PubChem CID15618567
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
SMILESCC1(C)C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C19H17NO3/c1-19(2)12-14(18(21)15-8-4-5-9-16(15)19)11-13-7-3-6-10-17(13)20(22)23/h3-11H,12H2,1-2H3/b14-11+
InChIKeyXOBGQJRAECNMNP-SDNWHVSQSA-N
XLogP4.54
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.54
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

(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 60583416
9-methyl-9-(2-nitrophenyl)fluorene
CID 129293080
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540
(5E)-5-[(2-nitrophenyl)methylidene]-2-pentylcyclopent-2-en-1-one
CID 8882546
(3Z)-3-[(2-nitrophenyl)methylidene]-1H-2-benzofuran
CID 15194332

Frequently Asked Questions

What is the IUPAC name of (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one?
The IUPAC name of (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one (CID 15618567) is (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one.
What is the SMILES notation for (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one?
The canonical SMILES for (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one is CC1(C)C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21.
What is the InChIKey of (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one?
The InChIKey is XOBGQJRAECNMNP-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H17NO3/c1-19(2)12-14(18(21)15-8-4-5-9-16(15)19)11-13-7-3-6-10-17(13)20(22)23/h3-11H,12H2,1-2H3/b14-11+.
What are the key properties of (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one?
(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one has a molecular weight of 307.35 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one is sourced from PubChem (CID 15618567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).