(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one

C11H11NO4 — CID 75539548

IUPAC(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one
SMILESCOc1ccccc1/C=C(/C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-8(13)10(12(14)15)7-9-5-3-4-6-11(9)16-2/h3-7H,1-2H3/b10-7-
InChIKeyCBINOWHQFCFRSF-YFHOEESVSA-N
MW221.21 g/mol
LogP1.90
Rot. Bonds4

About (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one

(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one (PubChem CID 75539548) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one
PubChem CID75539548
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one
SMILESCOc1ccccc1/C=C(/C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-8(13)10(12(14)15)7-9-5-3-4-6-11(9)16-2/h3-7H,1-2H3/b10-7-
InChIKeyCBINOWHQFCFRSF-YFHOEESVSA-N
XLogP1.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(Z)-2-chloro-2-nitroethenyl]-2-methoxybenzene
CID 15396657
4-(2-chlorophenyl)-3-nitrobut-3-en-2-one
CID 54137180
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide
CID 6523721
N-[(E)-1-(2-methoxyphenyl)prop-1-en-2-yl]acetamide
CID 102363599
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
CID 87977206
methyl (Z)-2-methoxy-3-(2-methoxyphenyl)prop-2-enoate
CID 10867868
(E)-4-(2-methoxyphenyl)-3-pyridin-2-ylbut-3-en-2-one
CID 67850877
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine
CID 67671717
1-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methoxybenzene
CID 131589016

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one?
The IUPAC name of (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one (CID 75539548) is (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one?
The canonical SMILES for (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one is COc1ccccc1/C=C(/C(C)=O)[N+](=O)[O-].
What is the InChIKey of (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one?
The InChIKey is CBINOWHQFCFRSF-YFHOEESVSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8(13)10(12(14)15)7-9-5-3-4-6-11(9)16-2/h3-7H,1-2H3/b10-7-.
What are the key properties of (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one?
(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one has a molecular weight of 221.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one is sourced from PubChem (CID 75539548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).