N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide

C16H10N4O3 — CID 168652481

IUPACN-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide
SMILESO=CNc1ccc2cc(-n3nnc4ccccc43)c(=O)oc2c1
InChIInChI=1S/C16H10N4O3/c21-9-17-11-6-5-10-7-14(16(22)23-15(10)8-11)20-13-4-2-1-3-12(13)18-19-20/h1-9H,(H,17,21)
InChIKeyTWQSOGIQWPBXHQ-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.10
Rot. Bonds3

About N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide

N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide (PubChem CID 168652481) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide
PubChem CID168652481
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC NameN-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide
SMILESO=CNc1ccc2cc(-n3nnc4ccccc43)c(=O)oc2c1
InChIInChI=1S/C16H10N4O3/c21-9-17-11-6-5-10-7-14(16(22)23-15(10)8-11)20-13-4-2-1-3-12(13)18-19-20/h1-9H,(H,17,21)
InChIKeyTWQSOGIQWPBXHQ-UHFFFAOYSA-N
XLogP2.10
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide (CID 168652481) is N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide is O=CNc1ccc2cc(-n3nnc4ccccc43)c(=O)oc2c1.
What is the InChIKey of N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide?
The InChIKey is TWQSOGIQWPBXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c21-9-17-11-6-5-10-7-14(16(22)23-15(10)8-11)20-13-4-2-1-3-12(13)18-19-20/h1-9H,(H,17,21).
What are the key properties of N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide?
N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide has a molecular weight of 306.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)-2-oxochromen-7-yl]formamide is sourced from PubChem (CID 168652481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).