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

C16H11Cl2N3O — CID 2838875

IUPAC2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O/c17-12-4-1-8(5-13(12)18)15-10-3-2-9(20)6-14(10)22-16(21)11(15)7-19/h1-6,15H,20-21H2
InChIKeyLXDDESPTIKXBJI-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.79
Rot. Bonds1

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

2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile (PubChem CID 2838875) has the molecular formula C16H11Cl2N3O and a molecular weight of 332.19 g/mol. Its IUPAC name is 2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
PubChem CID2838875
Molecular FormulaC16H11Cl2N3O
Molecular Weight332.19 g/mol
Exact Mass331.03
IUPAC Name2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O/c17-12-4-1-8(5-13(12)18)15-10-3-2-9(20)6-14(10)22-16(21)11(15)7-19/h1-6,15H,20-21H2
InChIKeyLXDDESPTIKXBJI-UHFFFAOYSA-N
XLogP3.79
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.79
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

(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
(4S)-2,7-diamino-4-pyridin-4-yl-4H-chromene-3-carbonitrile
CID 749457
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
(4S)-2,7-diamino-4-[5-(3,4-dichlorophenyl)furan-2-yl]-4H-chromene-3-carbonitrile
CID 40841906
(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
CID 40841853
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2839508
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2,7-diamino-4-(4-propoxyphenyl)-4H-chromene-3-carbonitrile
CID 40841877
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate
CID 171336757
(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126141772

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile (CID 2838875) is 2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile?
The InChIKey is LXDDESPTIKXBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O/c17-12-4-1-8(5-13(12)18)15-10-3-2-9(20)6-14(10)22-16(21)11(15)7-19/h1-6,15H,20-21H2.
What are the key properties of 2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile has a molecular weight of 332.19 g/mol, XLogP of 3.79, 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-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2838875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).