(E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one

C11H9NO3 — CID 143013964

IUPAC(E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C=C([N+](=O)[O-])C=CC=C1
InChIInChI=1S/C11H9NO3/c1-9(13)6-7-10-4-2-3-5-11(8-10)12(14)15/h2-7H,1H3/b7-6+
InChIKeyFWMVLUUBPBNHOG-VOTSOKGWSA-N
MW203.20 g/mol
LogP1.94
Rot. Bonds3

About (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one

(E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one (PubChem CID 143013964) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one
PubChem CID143013964
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name(E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C=C([N+](=O)[O-])C=CC=C1
InChIInChI=1S/C11H9NO3/c1-9(13)6-7-10-4-2-3-5-11(8-10)12(14)15/h2-7H,1H3/b7-6+
InChIKeyFWMVLUUBPBNHOG-VOTSOKGWSA-N
XLogP1.94
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.94
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

(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
CID 114385821
(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one
CID 10105174
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
5-[(4-nitrophenyl)hydrazinylidene]pent-3-en-2-one
CID 131887668
(E)-4-(2,4,6-trichlorophenyl)but-3-en-2-one
CID 67086478
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
(E)-hex-3-ene-2,5-dione
CID 5363639
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
CID 50884965

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one (CID 143013964) is (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one is CC(=O)/C=C/C1=C=C([N+](=O)[O-])C=CC=C1.
What is the InChIKey of (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one?
The InChIKey is FWMVLUUBPBNHOG-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9NO3/c1-9(13)6-7-10-4-2-3-5-11(8-10)12(14)15/h2-7H,1H3/b7-6+.
What are the key properties of (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one?
(E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one has a molecular weight of 203.20 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-nitrocyclohepta-1,2,4,6-tetraen-1-yl)but-3-en-2-one is sourced from PubChem (CID 143013964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).