2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile

C15H12N4O — CID 2839271

IUPAC2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1cccnc1
InChIInChI=1S/C15H12N4O/c16-7-12-14(9-2-1-5-19-8-9)11-4-3-10(17)6-13(11)20-15(12)18/h1-6,8,14H,17-18H2
InChIKeyRERQDENPVRSMPR-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.88
Rot. Bonds1

About 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile

2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile (PubChem CID 2839271) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile
PubChem CID2839271
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1cccnc1
InChIInChI=1S/C15H12N4O/c16-7-12-14(9-2-1-5-19-8-9)11-4-3-10(17)6-13(11)20-15(12)18/h1-6,8,14H,17-18H2
InChIKeyRERQDENPVRSMPR-UHFFFAOYSA-N
XLogP1.88
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile (CID 2839271) is 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1cccnc1.
What is the InChIKey of 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile?
The InChIKey is RERQDENPVRSMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c16-7-12-14(9-2-1-5-19-8-9)11-4-3-10(17)6-13(11)20-15(12)18/h1-6,8,14H,17-18H2.
What are the key properties of 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile?
2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile has a molecular weight of 264.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-pyridin-3-yl-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2839271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).