(2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate

C12H10IN3O3 — CID 142186469

IUPAC(2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(N)=C(C#N)C2I
InChIInChI=1S/C12H10IN3O3/c1-16-12(17)18-8-4-2-3-6-9(13)7(5-14)11(15)19-10(6)8/h2-4,9H,15H2,1H3,(H,16,17)
InChIKeyXMAVFAOQCUYBIY-UHFFFAOYSA-N
MW371.13 g/mol
LogP1.97
Rot. Bonds1

About (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate

(2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate (PubChem CID 142186469) has the molecular formula C12H10IN3O3 and a molecular weight of 371.13 g/mol. Its IUPAC name is (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate.

Molecular Properties

Compound Name(2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate
PubChem CID142186469
Molecular FormulaC12H10IN3O3
Molecular Weight371.13 g/mol
Exact Mass370.98
IUPAC Name(2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate
SMILESCNC(=O)Oc1cccc2c1OC(N)=C(C#N)C2I
InChIInChI=1S/C12H10IN3O3/c1-16-12(17)18-8-4-2-3-6-9(13)7(5-14)11(15)19-10(6)8/h2-4,9H,15H2,1H3,(H,16,17)
InChIKeyXMAVFAOQCUYBIY-UHFFFAOYSA-N
XLogP1.97
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
CID 19122860
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate?
The IUPAC name of (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate (CID 142186469) is (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate.
What is the SMILES notation for (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate?
The canonical SMILES for (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate is CNC(=O)Oc1cccc2c1OC(N)=C(C#N)C2I.
What is the InChIKey of (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate?
The InChIKey is XMAVFAOQCUYBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O3/c1-16-12(17)18-8-4-2-3-6-9(13)7(5-14)11(15)19-10(6)8/h2-4,9H,15H2,1H3,(H,16,17).
What are the key properties of (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate?
(2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate has a molecular weight of 371.13 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-cyano-4-iodo-4H-chromen-8-yl) N-methylcarbamate is sourced from PubChem (CID 142186469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).