2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile

C16H13N3O — CID 2838837

IUPAC2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccccc1
InChIInChI=1S/C16H13N3O/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(18)8-14(12)20-16(13)19/h1-8,15H,18-19H2
InChIKeyWGEMWNLLRMXKMZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.49
Rot. Bonds1

About 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile

2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile (PubChem CID 2838837) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile
PubChem CID2838837
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccccc1
InChIInChI=1S/C16H13N3O/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(18)8-14(12)20-16(13)19/h1-8,15H,18-19H2
InChIKeyWGEMWNLLRMXKMZ-UHFFFAOYSA-N
XLogP2.49
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenyl-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile (CID 2838837) is 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1ccccc1.
What is the InChIKey of 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile?
The InChIKey is WGEMWNLLRMXKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(18)8-14(12)20-16(13)19/h1-8,15H,18-19H2.
What are the key properties of 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile?
2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2838837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).