2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile

C16H10Cl2N4O — CID 135003886

IUPAC2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile
SMILESCC(CC1C(C#N)=C(N)Oc2c(Cl)cc(Cl)cc21)=C(C#N)C#N
InChIInChI=1S/C16H10Cl2N4O/c1-8(9(5-19)6-20)2-11-12-3-10(17)4-14(18)15(12)23-16(22)13(11)7-21/h3-4,11H,2,22H2,1H3
InChIKeyIEWHBPILEKVELK-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.92
Rot. Bonds2

About 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile

2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile (PubChem CID 135003886) has the molecular formula C16H10Cl2N4O and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile
PubChem CID135003886
Molecular FormulaC16H10Cl2N4O
Molecular Weight345.19 g/mol
Exact Mass344.02
IUPAC Name2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile
SMILESCC(CC1C(C#N)=C(N)Oc2c(Cl)cc(Cl)cc21)=C(C#N)C#N
InChIInChI=1S/C16H10Cl2N4O/c1-8(9(5-19)6-20)2-11-12-3-10(17)4-14(18)15(12)23-16(22)13(11)7-21/h3-4,11H,2,22H2,1H3
InChIKeyIEWHBPILEKVELK-UHFFFAOYSA-N
XLogP3.92
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile
CID 135002607
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 854124
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
(4R)-2-amino-4-(2,4-dichlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 7304497
2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile
CID 162393253
2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1039920
(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2194496
2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 608896
2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile (CID 135003886) is 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile is CC(CC1C(C#N)=C(N)Oc2c(Cl)cc(Cl)cc21)=C(C#N)C#N.
What is the InChIKey of 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile?
The InChIKey is IEWHBPILEKVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4O/c1-8(9(5-19)6-20)2-11-12-3-10(17)4-14(18)15(12)23-16(22)13(11)7-21/h3-4,11H,2,22H2,1H3.
What are the key properties of 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile?
2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile has a molecular weight of 345.19 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile is sourced from PubChem (CID 135003886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).