2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C21H15BrN2O2 — CID 2844733

IUPAC2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1Br
InChIInChI=1S/C21H15BrN2O2/c1-25-18-9-7-13(10-17(18)22)19-15-8-6-12-4-2-3-5-14(12)20(15)26-21(24)16(19)11-23/h2-10,19H,24H2,1H3
InChIKeyOXCYLZAOKAPGPF-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.83
Rot. Bonds2

About 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 2844733) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID2844733
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1Br
InChIInChI=1S/C21H15BrN2O2/c1-25-18-9-7-13(10-17(18)22)19-15-8-6-12-4-2-3-5-14(12)20(15)26-21(24)16(19)11-23/h2-10,19H,24H2,1H3
InChIKeyOXCYLZAOKAPGPF-UHFFFAOYSA-N
XLogP4.83
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 9803111
2-amino-4-(3-methoxyphenyl)-4H-benzo(h)chromene-3-carbonitrile
CID 2840350
3-amino-1-(4-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 3980644
2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155537648
3-Amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 3724391
2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 5165618
2-Amino-4-(3,4-dimethoxyphenyl)-4H-naphtho[1,2-b]pyran-3-carbonitrile
CID 3116797
2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 3261465
2-Amino-3-cyano-4-(3-bromo-4,5-dimethoxyphenyl)-7,8,9,10-tetrahydro-4H-naphtho[1,2-b]pyran
CID 9824560
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile
CID 22395342
2-amino-4-(4-methoxyphenyl)-4H-benzo(h)chromene-3-carbonitrile
CID 2807472

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 2844733) is 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1Br.
What is the InChIKey of 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is OXCYLZAOKAPGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-25-18-9-7-13(10-17(18)22)19-15-8-6-12-4-2-3-5-14(12)20(15)26-21(24)16(19)11-23/h2-10,19H,24H2,1H3.
What are the key properties of 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 407.27 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 2844733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).