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

C16H12IN3O — CID 1243366

IUPAC(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1cccc(I)c1
InChIInChI=1S/C16H12IN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2/t15-/m0/s1
InChIKeyAMECHKAAVNHNBQ-HNNXBMFYSA-N
MW389.20 g/mol
LogP3.09
Rot. Bonds1

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

(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile (PubChem CID 1243366) has the molecular formula C16H12IN3O and a molecular weight of 389.20 g/mol. Its IUPAC name is (4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
PubChem CID1243366
Molecular FormulaC16H12IN3O
Molecular Weight389.20 g/mol
Exact Mass389.00
IUPAC Name(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1cccc(I)c1
InChIInChI=1S/C16H12IN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2/t15-/m0/s1
InChIKeyAMECHKAAVNHNBQ-HNNXBMFYSA-N
XLogP3.09
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-amino-4-(3-iodophenyl)-4H-pyrano[2,3-c]pyridine-3-carbonitrile
CID 40527910
2,7-diamino-4-(3,4-dichlorophenyl)-4H-chromene-3-carbonitrile
CID 2838875
(4S)-2,7-diamino-4-pyridin-4-yl-4H-chromene-3-carbonitrile
CID 749457
(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
CID 40841853
2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2839508
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
2-amino-4-(3-hydroxyphenyl)-4H-chromene-3-carbonitrile
CID 102204745
(4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile
CID 137231535
(4R)-2,7-diamino-4-(4-propoxyphenyl)-4H-chromene-3-carbonitrile
CID 40841877
(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
(4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1034721

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile (CID 1243366) is (4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1cccc(I)c1.
What is the InChIKey of (4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile?
The InChIKey is AMECHKAAVNHNBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12IN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2/t15-/m0/s1.
What are the key properties of (4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile?
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile has a molecular weight of 389.20 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 1243366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).