N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide

C17H15N4O4+ — CID 135485328

IUPACN-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide
SMILESCOc1ccc2oc(=O)c(C(N)=NNC(=O)c3cc[nH+]cc3)cc2c1
InChIInChI=1S/C17H14N4O4/c1-24-12-2-3-14-11(8-12)9-13(17(23)25-14)15(18)20-21-16(22)10-4-6-19-7-5-10/h2-9H,1H3,(H2,18,20)(H,21,22)/p+1
InChIKeyDMAAXXUZYJLPLV-UHFFFAOYSA-O
MW339.33 g/mol
LogP0.67
Rot. Bonds4

About N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide

N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide (PubChem CID 135485328) has the molecular formula C17H15N4O4+ and a molecular weight of 339.33 g/mol. Its IUPAC name is N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide
PubChem CID135485328
Molecular FormulaC17H15N4O4+
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC NameN-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide
SMILESCOc1ccc2oc(=O)c(C(N)=NNC(=O)c3cc[nH+]cc3)cc2c1
InChIInChI=1S/C17H14N4O4/c1-24-12-2-3-14-11(8-12)9-13(17(23)25-14)15(18)20-21-16(22)10-4-6-19-7-5-10/h2-9H,1H3,(H2,18,20)(H,21,22)/p+1
InChIKeyDMAAXXUZYJLPLV-UHFFFAOYSA-O
XLogP0.67
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
6-methoxy-2-[(4-nitrobenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 3576903
6-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxochromene-3-carboxamide
CID 19207124
3-(4-bromobenzoyl)-6-methoxychromen-2-one
CID 141458884
6-methoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 2148152
N-(2,6-difluorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 4059771
6-methoxy-2-oxo-N-pyridin-4-ylchromene-3-carboxamide
CID 3786468
6-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-oxochromene-3-carboxamide
CID 4913043
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
6-methoxy-N-naphthalen-2-yl-2-oxochromene-3-carboxamide
CID 16645470
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
6-methoxy-2-oxo-N-pentan-2-ylchromene-3-carboxamide
CID 133184087

Frequently Asked Questions

What is the IUPAC name of N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide?
The IUPAC name of N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide (CID 135485328) is N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide is COc1ccc2oc(=O)c(C(N)=NNC(=O)c3cc[nH+]cc3)cc2c1.
What is the InChIKey of N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide?
The InChIKey is DMAAXXUZYJLPLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N4O4/c1-24-12-2-3-14-11(8-12)9-13(17(23)25-14)15(18)20-21-16(22)10-4-6-19-7-5-10/h2-9H,1H3,(H2,18,20)(H,21,22)/p+1.
What are the key properties of N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide?
N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide has a molecular weight of 339.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[amino-(6-methoxy-2-oxochromen-3-yl)methylidene]amino]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 135485328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).