(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one

C14H17NO4 — CID 153333064

IUPAC(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one
SMILESCC/C(C(C)=O)=C(\C)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO4/c1-4-13(10(2)16)11(3)19-9-12-7-5-6-8-14(12)15(17)18/h5-8H,4,9H2,1-3H3/b13-11-
InChIKeyXCURTCKNDGKYQL-QBFSEMIESA-N
MW263.29 g/mol
LogP3.38
Rot. Bonds6

About (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one

(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one (PubChem CID 153333064) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one
PubChem CID153333064
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one
SMILESCC/C(C(C)=O)=C(\C)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO4/c1-4-13(10(2)16)11(3)19-9-12-7-5-6-8-14(12)15(17)18/h5-8H,4,9H2,1-3H3/b13-11-
InChIKeyXCURTCKNDGKYQL-QBFSEMIESA-N
XLogP3.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
[ethyl-[(2-nitrophenyl)methoxycarbonyl]amino] 2-aminoacetate
CID 175027742
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
CID 64572741
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methoxymethanamine
CID 175012109

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one?
The IUPAC name of (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one (CID 153333064) is (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one.
What is the SMILES notation for (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one?
The canonical SMILES for (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one is CC/C(C(C)=O)=C(\C)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one?
The InChIKey is XCURTCKNDGKYQL-QBFSEMIESA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-13(10(2)16)11(3)19-9-12-7-5-6-8-14(12)15(17)18/h5-8H,4,9H2,1-3H3/b13-11-.
What are the key properties of (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one?
(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one has a molecular weight of 263.29 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one is sourced from PubChem (CID 153333064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).