2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C22H17IN2O3 — CID 16738447

IUPAC2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(I)c1OC
InChIInChI=1S/C22H17IN2O3/c1-26-18-10-13(9-17(23)21(18)27-2)19-15-8-7-12-5-3-4-6-14(12)20(15)28-22(25)16(19)11-24/h3-10,19H,25H2,1-2H3
InChIKeyXSMSACGVKDZSKF-UHFFFAOYSA-N
MW484.29 g/mol
LogP4.68
Rot. Bonds3

About 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 16738447) has the molecular formula C22H17IN2O3 and a molecular weight of 484.29 g/mol. Its IUPAC name is 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID16738447
Molecular FormulaC22H17IN2O3
Molecular Weight484.29 g/mol
Exact Mass484.03
IUPAC Name2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(I)c1OC
InChIInChI=1S/C22H17IN2O3/c1-26-18-10-13(9-17(23)21(18)27-2)19-15-8-7-12-5-3-4-6-14(12)20(15)28-22(25)16(19)11-24/h3-10,19H,25H2,1-2H3
InChIKeyXSMSACGVKDZSKF-UHFFFAOYSA-N
XLogP4.68
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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-(4-butoxy-3,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168272128
2-amino-4-(3,5-dimethoxy-4-propoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168273133
2-amino-4-(3,5-dimethoxy-4-pentoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168275519
2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168288674
2-amino-4-(3,5-dimethoxy-4-prop-2-enoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168289060
2-amino-4-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168293012

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 16738447) is 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(I)c1OC.
What is the InChIKey of 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is XSMSACGVKDZSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O3/c1-26-18-10-13(9-17(23)21(18)27-2)19-15-8-7-12-5-3-4-6-14(12)20(15)28-22(25)16(19)11-24/h3-10,19H,25H2,1-2H3.
What are the key properties of 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 484.29 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 16738447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).