(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile

C16H12ClN3O — CID 749460

IUPAC(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1ccccc1Cl
InChIInChI=1S/C16H12ClN3O/c17-13-4-2-1-3-10(13)15-11-6-5-9(19)7-14(11)21-16(20)12(15)8-18/h1-7,15H,19-20H2/t15-/m1/s1
InChIKeyKBIBJHDUEVADKZ-OAHLLOKOSA-N
MW297.75 g/mol
LogP3.14
Rot. Bonds1

About (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile

(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile (PubChem CID 749460) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
PubChem CID749460
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1ccccc1Cl
InChIInChI=1S/C16H12ClN3O/c17-13-4-2-1-3-10(13)15-11-6-5-9(19)7-14(11)21-16(20)12(15)8-18/h1-7,15H,19-20H2/t15-/m1/s1
InChIKeyKBIBJHDUEVADKZ-OAHLLOKOSA-N
XLogP3.14
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
CID 2838875
2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
(4S)-2,7-diamino-4-pyridin-4-yl-4H-chromene-3-carbonitrile
CID 749457
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
CID 19121474
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19121446
(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile
CID 40841906
(4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile
CID 902357
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
CID 40841853

Frequently Asked Questions

What is the IUPAC name of (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile (CID 749460) is (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1ccccc1Cl.
What is the InChIKey of (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile?
The InChIKey is KBIBJHDUEVADKZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-13-4-2-1-3-10(13)15-11-6-5-9(19)7-14(11)21-16(20)12(15)8-18/h1-7,15H,19-20H2/t15-/m1/s1.
What are the key properties of (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile?
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile has a molecular weight of 297.75 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 749460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).