(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one

C18H17NO3 — CID 102283600

IUPAC(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
SMILESCC(=O)/C(=C\c1ccccc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO3/c1-14(20)17(13-16-5-3-2-4-6-16)10-7-15-8-11-18(12-9-15)19(21)22/h2-6,8-9,11-13H,7,10H2,1H3/b17-13-
InChIKeyNBMBJHXBMWVCOA-LGMDPLHJSA-N
MW295.34 g/mol
LogP4.20
Rot. Bonds6

About (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one

(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one (PubChem CID 102283600) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
PubChem CID102283600
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
SMILESCC(=O)/C(=C\c1ccccc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO3/c1-14(20)17(13-16-5-3-2-4-6-16)10-7-15-8-11-18(12-9-15)19(21)22/h2-6,8-9,11-13H,7,10H2,1H3/b17-13-
InChIKeyNBMBJHXBMWVCOA-LGMDPLHJSA-N
XLogP4.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.20
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

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CID 138971441
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
3-(4-nitrophenyl)propanoate
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2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione
CID 50994550
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CID 139082247
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CID 11426428
(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
CID 101412712
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046
(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
acetic acid;benzene;nitrobenzene;propane
CID 91358448
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione
CID 175924458

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one?
The IUPAC name of (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one (CID 102283600) is (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one.
What is the SMILES notation for (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one?
The canonical SMILES for (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one is CC(=O)/C(=C\c1ccccc1)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one?
The InChIKey is NBMBJHXBMWVCOA-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H17NO3/c1-14(20)17(13-16-5-3-2-4-6-16)10-7-15-8-11-18(12-9-15)19(21)22/h2-6,8-9,11-13H,7,10H2,1H3/b17-13-.
What are the key properties of (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one?
(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one has a molecular weight of 295.34 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one is sourced from PubChem (CID 102283600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).