[6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

C21H17N3O6 — CID 59139216

IUPAC[6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILES[C-]#[N+]c1cc2c(C)c(Cc3cccc([N+](=O)[O-])c3)c(=O)oc2cc1OC(=O)N(C)C
InChIInChI=1S/C21H17N3O6/c1-12-15-10-17(22-2)19(30-21(26)23(3)4)11-18(15)29-20(25)16(12)9-13-6-5-7-14(8-13)24(27)28/h5-8,10-11H,9H2,1,3-4H3
InChIKeyFMUUPZUTEYWHAQ-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.21
Rot. Bonds4

About [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

[6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 59139216) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID59139216
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name[6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILES[C-]#[N+]c1cc2c(C)c(Cc3cccc([N+](=O)[O-])c3)c(=O)oc2cc1OC(=O)N(C)C
InChIInChI=1S/C21H17N3O6/c1-12-15-10-17(22-2)19(30-21(26)23(3)4)11-18(15)29-20(25)16(12)9-13-6-5-7-14(8-13)24(27)28/h5-8,10-11H,9H2,1,3-4H3
InChIKeyFMUUPZUTEYWHAQ-UHFFFAOYSA-N
XLogP4.21
TPSA107.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4,6-dimethyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
CID 143523013
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
CID 58102276
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491583
[6-chloro-3-[[3-[1-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288034
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491582
[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491428
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
CID 87181749
CID 87181749
[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491899

Frequently Asked Questions

What is the IUPAC name of [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 59139216) is [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is [C-]#[N+]c1cc2c(C)c(Cc3cccc([N+](=O)[O-])c3)c(=O)oc2cc1OC(=O)N(C)C.
What is the InChIKey of [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is FMUUPZUTEYWHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-12-15-10-17(22-2)19(30-21(26)23(3)4)11-18(15)29-20(25)16(12)9-13-6-5-7-14(8-13)24(27)28/h5-8,10-11H,9H2,1,3-4H3.
What are the key properties of [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 407.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59139216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).