(5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one

C9H7BrN2O3 — CID 155696788

IUPAC(5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one
SMILESC=C(Br)/C=c1/cc([N+](=O)[O-])c(=O)[nH]c1=C
InChIInChI=1S/C9H7BrN2O3/c1-5(10)3-7-4-8(12(14)15)9(13)11-6(7)2/h3-4H,1-2H2,(H,11,13)/b7-3-
InChIKeyVUFZHAYTGHPJBJ-CLTKARDFSA-N
MW271.07 g/mol
LogP0.38
Rot. Bonds2

About (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one

(5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one (PubChem CID 155696788) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one.

Molecular Properties

Compound Name(5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one
PubChem CID155696788
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name(5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one
SMILESC=C(Br)/C=c1/cc([N+](=O)[O-])c(=O)[nH]c1=C
InChIInChI=1S/C9H7BrN2O3/c1-5(10)3-7-4-8(12(14)15)9(13)11-6(7)2/h3-4H,1-2H2,(H,11,13)/b7-3-
InChIKeyVUFZHAYTGHPJBJ-CLTKARDFSA-N
XLogP0.38
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one?
The IUPAC name of (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one (CID 155696788) is (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one.
What is the SMILES notation for (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one?
The canonical SMILES for (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one is C=C(Br)/C=c1/cc([N+](=O)[O-])c(=O)[nH]c1=C.
What is the InChIKey of (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one?
The InChIKey is VUFZHAYTGHPJBJ-CLTKARDFSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c1-5(10)3-7-4-8(12(14)15)9(13)11-6(7)2/h3-4H,1-2H2,(H,11,13)/b7-3-.
What are the key properties of (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one?
(5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one has a molecular weight of 271.07 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2-bromoprop-2-enylidene)-6-methylidene-3-nitropyridin-2-one is sourced from PubChem (CID 155696788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).