(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile

C17H13BrN2O2 — CID 8613713

IUPAC(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccccc1Br
InChIInChI=1S/C17H13BrN2O2/c1-21-10-6-7-12-15(8-10)22-17(20)13(9-19)16(12)11-4-2-3-5-14(11)18/h2-8,16H,20H2,1H3/t16-/m0/s1
InChIKeyCUVWWADNNFAGSY-INIZCTEOSA-N
MW357.21 g/mol
LogP3.68
Rot. Bonds2

About (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile (PubChem CID 8613713) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
PubChem CID8613713
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccccc1Br
InChIInChI=1S/C17H13BrN2O2/c1-21-10-6-7-12-15(8-10)22-17(20)13(9-19)16(12)11-4-2-3-5-14(11)18/h2-8,16H,20H2,1H3/t16-/m0/s1
InChIKeyCUVWWADNNFAGSY-INIZCTEOSA-N
XLogP3.68
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19123894
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
CID 19123822
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate
CID 19123893
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19123885
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 8613742
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123877
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128888

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile (CID 8613713) is (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile is COc1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccccc1Br.
What is the InChIKey of (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
The InChIKey is CUVWWADNNFAGSY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-21-10-6-7-12-15(8-10)22-17(20)13(9-19)16(12)11-4-2-3-5-14(11)18/h2-8,16H,20H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile has a molecular weight of 357.21 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 8613713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).