N-(diaminomethylidene)-2-oxochromene-3-carboxamide

C11H9N3O3 — CID 84550389

IUPACN-(diaminomethylidene)-2-oxochromene-3-carboxamide
SMILESNC(N)=NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C11H9N3O3/c12-11(13)14-9(15)7-5-6-3-1-2-4-8(6)17-10(7)16/h1-5H,(H4,12,13,14,15)
InChIKeySJHQBUYWJSAIEM-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.21
Rot. Bonds1

About N-(diaminomethylidene)-2-oxochromene-3-carboxamide

N-(diaminomethylidene)-2-oxochromene-3-carboxamide (PubChem CID 84550389) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-oxochromene-3-carboxamide
PubChem CID84550389
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC NameN-(diaminomethylidene)-2-oxochromene-3-carboxamide
SMILESNC(N)=NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C11H9N3O3/c12-11(13)14-9(15)7-5-6-3-1-2-4-8(6)17-10(7)16/h1-5H,(H4,12,13,14,15)
InChIKeySJHQBUYWJSAIEM-UHFFFAOYSA-N
XLogP0.21
TPSA111.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-Oxo-2H-chromene-3-carbohydrazide
CID 599722
2-oxo-2H-chromene-3-carbothioamide
CID 774746
N-isobutyl-2-oxo-2H-chromene-3-carboxamide
CID 823440
3-Carboxamido coumarin, 5
CID 10657190
Delta(3)-chromene-3-carboxamide
CID 25032
2H-1-Benzopyran-3-carboxamide, N,N-diethyl-2-oxo-
CID 28922
2-Oxo-2H-1-benzopyran-3-carboxamide
CID 120586
N-isopropyl-2-oxo-2H-chromene-3-carboxamide
CID 682187
3-Carboxamido coumarin, 4
CID 25562131
8-allyl-N,N-dimethyl-2-oxo-2H-chromene-3-carboxamide
CID 696828
8-allyl-N-methyl-2-oxo-2H-chromene-3-carboxamide
CID 2224093
2-Imino-2H-chromene-3-carboxamide
CID 598873

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2-oxochromene-3-carboxamide (CID 84550389) is N-(diaminomethylidene)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2-oxochromene-3-carboxamide is NC(N)=NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(diaminomethylidene)-2-oxochromene-3-carboxamide?
The InChIKey is SJHQBUYWJSAIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c12-11(13)14-9(15)7-5-6-3-1-2-4-8(6)17-10(7)16/h1-5H,(H4,12,13,14,15).
What are the key properties of N-(diaminomethylidene)-2-oxochromene-3-carboxamide?
N-(diaminomethylidene)-2-oxochromene-3-carboxamide has a molecular weight of 231.21 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 84550389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).