8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride

C17H14ClNO4 — CID 18558477

IUPAC8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride
SMILESCOc1cccc2cc(C(=O)C[n+]3ccccc3)c(=O)oc12.[Cl-]
InChIInChI=1S/C17H14NO4.ClH/c1-21-15-7-5-6-12-10-13(17(20)22-16(12)15)14(19)11-18-8-3-2-4-9-18;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyYHHGZLJUTJJCOM-UHFFFAOYSA-M
MW331.76 g/mol
LogP-1.02
Rot. Bonds4

About 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride

8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride (PubChem CID 18558477) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride.

Molecular Properties

Compound Name8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride
PubChem CID18558477
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride
SMILESCOc1cccc2cc(C(=O)C[n+]3ccccc3)c(=O)oc12.[Cl-]
InChIInChI=1S/C17H14NO4.ClH/c1-21-15-7-5-6-12-10-13(17(20)22-16(12)15)14(19)11-18-8-3-2-4-9-18;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyYHHGZLJUTJJCOM-UHFFFAOYSA-M
XLogP-1.02
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one
CID 72723493
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CID 807442
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-ethyl-8-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 1259476
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 10493768
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
3-(hydroxymethyl)-8-methoxychromen-2-one
CID 21128834
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
CID 1264861
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one
CID 1263976
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride?
The IUPAC name of 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride (CID 18558477) is 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride.
What is the SMILES notation for 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride?
The canonical SMILES for 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride is COc1cccc2cc(C(=O)C[n+]3ccccc3)c(=O)oc12.[Cl-].
What is the InChIKey of 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride?
The InChIKey is YHHGZLJUTJJCOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14NO4.ClH/c1-21-15-7-5-6-12-10-13(17(20)22-16(12)15)14(19)11-18-8-3-2-4-9-18;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride?
8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride has a molecular weight of 331.76 g/mol, XLogP of -1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride is sourced from PubChem (CID 18558477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).