2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C23H15BrN2O2 — CID 3296979

IUPAC2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESC#CCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1ccc1ccccc21
InChIInChI=1S/C23H15BrN2O2/c1-2-11-27-20-10-8-15(24)12-18(20)21-17-9-7-14-5-3-4-6-16(14)22(17)28-23(26)19(21)13-25/h1,3-10,12,21H,11,26H2
InChIKeyOGAXBYPOPQRRBM-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.83
Rot. Bonds3

About 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 3296979) has the molecular formula C23H15BrN2O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID3296979
Molecular FormulaC23H15BrN2O2
Molecular Weight431.29 g/mol
Exact Mass430.03
IUPAC Name2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESC#CCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1ccc1ccccc21
InChIInChI=1S/C23H15BrN2O2/c1-2-11-27-20-10-8-15(24)12-18(20)21-17-9-7-14-5-3-4-6-16(14)22(17)28-23(26)19(21)13-25/h1,3-10,12,21H,11,26H2
InChIKeyOGAXBYPOPQRRBM-UHFFFAOYSA-N
XLogP4.83
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
CID 19101000
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 41316981
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 8613647
2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 5079449

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 3296979) is 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is C#CCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2c1ccc1ccccc21.
What is the InChIKey of 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is OGAXBYPOPQRRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O2/c1-2-11-27-20-10-8-15(24)12-18(20)21-17-9-7-14-5-3-4-6-16(14)22(17)28-23(26)19(21)13-25/h1,3-10,12,21H,11,26H2.
What are the key properties of 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 431.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 3296979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).