2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile

C14H13ClN2O2 — CID 135002607

IUPAC2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile
SMILESCCC(=O)CC1C(C#N)=C(N)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H13ClN2O2/c1-2-9(18)6-10-11-5-8(15)3-4-13(11)19-14(17)12(10)7-16/h3-5,10H,2,6,17H2,1H3
InChIKeyFPMRXOFJXCWZCC-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile

2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile (PubChem CID 135002607) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile
PubChem CID135002607
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile
SMILESCCC(=O)CC1C(C#N)=C(N)Oc2ccc(Cl)cc21
InChIInChI=1S/C14H13ClN2O2/c1-2-9(18)6-10-11-5-8(15)3-4-13(11)19-14(17)12(10)7-16/h3-5,10H,2,6,17H2,1H3
InChIKeyFPMRXOFJXCWZCC-UHFFFAOYSA-N
XLogP2.88
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile
CID 135003886
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
(4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 72545961
(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 56839602
2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 71466901
6-chloro-4-(4-chlorophenyl)-2-methylsulfanyl-4H-chromene-3-carbonitrile
CID 46915908
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19123688
2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile
CID 162393253
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
(4R)-2-amino-4-(2,4-dichlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 7304497
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile (CID 135002607) is 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile is CCC(=O)CC1C(C#N)=C(N)Oc2ccc(Cl)cc21.
What is the InChIKey of 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile?
The InChIKey is FPMRXOFJXCWZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-2-9(18)6-10-11-5-8(15)3-4-13(11)19-14(17)12(10)7-16/h3-5,10H,2,6,17H2,1H3.
What are the key properties of 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile?
2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile has a molecular weight of 276.72 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 135002607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).