(Z)-2-nitro-1-phenylhept-1-en-3-one

C13H15NO3 — CID 88769843

IUPAC(Z)-2-nitro-1-phenylhept-1-en-3-one
SMILESCCCCC(=O)/C(=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-2-3-9-13(15)12(14(16)17)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3/b12-10-
InChIKeyKWISOTRSVUWKCS-BENRWUELSA-N
MW233.27 g/mol
LogP3.06
Rot. Bonds6

About (Z)-2-nitro-1-phenylhept-1-en-3-one

(Z)-2-nitro-1-phenylhept-1-en-3-one (PubChem CID 88769843) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (Z)-2-nitro-1-phenylhept-1-en-3-one.

Molecular Properties

Compound Name(Z)-2-nitro-1-phenylhept-1-en-3-one
PubChem CID88769843
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(Z)-2-nitro-1-phenylhept-1-en-3-one
SMILESCCCCC(=O)/C(=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-2-3-9-13(15)12(14(16)17)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3/b12-10-
InChIKeyKWISOTRSVUWKCS-BENRWUELSA-N
XLogP3.06
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.06
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

(2Z)-2-benzylidenehexanoate
CID 21157937
(2E)-2-benzylidenehexanoic acid
CID 5354388
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
(2E)-2-benzylideneheptanoic acid
CID 14318164
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
(6Z)-6-benzylidene-7-hydroxydecan-5-one
CID 11219174
2-methyl-1-phenyloct-1-en-4-one
CID 71411118
2-benzylideneicosanamide
CID 167436455
[(E)-1-phenylhex-1-en-2-yl]benzene
CID 11791205
1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one
CID 74426794
[(E)-2-nitrodec-1-en-3-ynyl]benzene
CID 101446038

Frequently Asked Questions

What is the IUPAC name of (Z)-2-nitro-1-phenylhept-1-en-3-one?
The IUPAC name of (Z)-2-nitro-1-phenylhept-1-en-3-one (CID 88769843) is (Z)-2-nitro-1-phenylhept-1-en-3-one.
What is the SMILES notation for (Z)-2-nitro-1-phenylhept-1-en-3-one?
The canonical SMILES for (Z)-2-nitro-1-phenylhept-1-en-3-one is CCCCC(=O)/C(=C/c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (Z)-2-nitro-1-phenylhept-1-en-3-one?
The InChIKey is KWISOTRSVUWKCS-BENRWUELSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-3-9-13(15)12(14(16)17)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3/b12-10-.
What are the key properties of (Z)-2-nitro-1-phenylhept-1-en-3-one?
(Z)-2-nitro-1-phenylhept-1-en-3-one has a molecular weight of 233.27 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-nitro-1-phenylhept-1-en-3-one is sourced from PubChem (CID 88769843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).