(E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one

C10H12ClN2O+ — CID 23239984

IUPAC(E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one
SMILESCC(=O)/C=C(\CCl)Nc1cc[nH+]cc1
InChIInChI=1S/C10H11ClN2O/c1-8(14)6-10(7-11)13-9-2-4-12-5-3-9/h2-6H,7H2,1H3,(H,12,13)/p+1/b10-6+
InChIKeySOKIJQQMVZUSCW-UXBLZVDNSA-O
MW211.67 g/mol
LogP1.62
Rot. Bonds4

About (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one

(E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one (PubChem CID 23239984) has the molecular formula C10H12ClN2O+ and a molecular weight of 211.67 g/mol. Its IUPAC name is (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one
PubChem CID23239984
Molecular FormulaC10H12ClN2O+
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name(E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one
SMILESCC(=O)/C=C(\CCl)Nc1cc[nH+]cc1
InChIInChI=1S/C10H11ClN2O/c1-8(14)6-10(7-11)13-9-2-4-12-5-3-9/h2-6H,7H2,1H3,(H,12,13)/p+1/b10-6+
InChIKeySOKIJQQMVZUSCW-UXBLZVDNSA-O
XLogP1.62
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one
CID 14786249
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
(Z)-3-(4-methoxyanilino)-N-(4-methoxyphenyl)-5-oxohex-2-enamide
CID 110167930
2-phenyl-N-pyridin-1-ium-4-ylbutanamide
CID 3621180
N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
2-chloro-N-(4-fluorophenyl)acetamide
CID 532065
(Z)-5-chloro-4-methoxypent-3-en-2-one
CID 55298173
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
2-chloro-N-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 86022306
2-chloro-N-[4-[1-(dimethylamino)ethylideneamino]phenyl]acetamide
CID 21392875
dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate
CID 5381085
S-[2-[4-[(2-chloroacetyl)amino]phenyl]ethyl] ethanethioate
CID 58860362

Frequently Asked Questions

What is the IUPAC name of (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one?
The IUPAC name of (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one (CID 23239984) is (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one?
The canonical SMILES for (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one is CC(=O)/C=C(\CCl)Nc1cc[nH+]cc1.
What is the InChIKey of (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one?
The InChIKey is SOKIJQQMVZUSCW-UXBLZVDNSA-O. The full InChI is InChI=1S/C10H11ClN2O/c1-8(14)6-10(7-11)13-9-2-4-12-5-3-9/h2-6H,7H2,1H3,(H,12,13)/p+1/b10-6+.
What are the key properties of (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one?
(E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one has a molecular weight of 211.67 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one is sourced from PubChem (CID 23239984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).