(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one

C14H15NO3 — CID 177442895

IUPAC(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
SMILESO=C1CCCCC/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO3/c16-14-9-3-1-2-7-12(14)10-11-6-4-5-8-13(11)15(17)18/h4-6,8,10H,1-3,7,9H2/b12-10+
InChIKeyCEMVFMNLODXGNA-ZRDIBKRKSA-N
MW245.28 g/mol
LogP3.51
Rot. Bonds2

About (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one

(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one (PubChem CID 177442895) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
PubChem CID177442895
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
SMILESO=C1CCCCC/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO3/c16-14-9-3-1-2-7-12(14)10-11-6-4-5-8-13(11)15(17)18/h4-6,8,10H,1-3,7,9H2/b12-10+
InChIKeyCEMVFMNLODXGNA-ZRDIBKRKSA-N
XLogP3.51
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.51
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

2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
CID 5374995
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
(2E)-2-[(2-cyclohexylphenyl)methylidene]cyclohexan-1-one
CID 68643049
(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
CID 110537492
(2Z)-2-[(2-fluorophenyl)methylidene]cyclohexan-1-one
CID 68643063
(2Z)-2-[(2-iodophenyl)methylidene]cyclohexan-1-one
CID 68643112
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
(2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 1493598
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one?
The IUPAC name of (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one (CID 177442895) is (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one.
What is the SMILES notation for (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one?
The canonical SMILES for (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one is O=C1CCCCC/C1=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one?
The InChIKey is CEMVFMNLODXGNA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H15NO3/c16-14-9-3-1-2-7-12(14)10-11-6-4-5-8-13(11)15(17)18/h4-6,8,10H,1-3,7,9H2/b12-10+.
What are the key properties of (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one?
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one has a molecular weight of 245.28 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one is sourced from PubChem (CID 177442895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).