2-isocyanato-5-methyl-1,3-dinitrobenzene

C8H5N3O5 — CID 169355114

IUPAC2-isocyanato-5-methyl-1,3-dinitrobenzene
SMILESCc1cc([N+](=O)[O-])c(N=C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5N3O5/c1-5-2-6(10(13)14)8(9-4-12)7(3-5)11(15)16/h2-3H,1H3
InChIKeyXPAISGHHONDMOM-UHFFFAOYSA-N
MW223.14 g/mol
LogP1.78
Rot. Bonds3

About 2-isocyanato-5-methyl-1,3-dinitrobenzene

2-isocyanato-5-methyl-1,3-dinitrobenzene (PubChem CID 169355114) has the molecular formula C8H5N3O5 and a molecular weight of 223.14 g/mol. Its IUPAC name is 2-isocyanato-5-methyl-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-isocyanato-5-methyl-1,3-dinitrobenzene
PubChem CID169355114
Molecular FormulaC8H5N3O5
Molecular Weight223.14 g/mol
Exact Mass223.02
IUPAC Name2-isocyanato-5-methyl-1,3-dinitrobenzene
SMILESCc1cc([N+](=O)[O-])c(N=C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H5N3O5/c1-5-2-6(10(13)14)8(9-4-12)7(3-5)11(15)16/h2-3H,1H3
InChIKeyXPAISGHHONDMOM-UHFFFAOYSA-N
XLogP1.78
TPSA115.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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

2-isocyanato-4-methyl-6-nitrophenol
CID 169354691
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663
1,5-dibromo-2-isocyanato-3-nitrobenzene
CID 169352232
1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
CID 171030197
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
1-iodo-2-isocyanato-3-methyl-5-nitrobenzene
CID 169353319
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626
1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene
CID 171030435
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
1,4-dimethyl-2-nitrobenzene
CID 20849377
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
CID 169353904

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-5-methyl-1,3-dinitrobenzene?
The IUPAC name of 2-isocyanato-5-methyl-1,3-dinitrobenzene (CID 169355114) is 2-isocyanato-5-methyl-1,3-dinitrobenzene.
What is the SMILES notation for 2-isocyanato-5-methyl-1,3-dinitrobenzene?
The canonical SMILES for 2-isocyanato-5-methyl-1,3-dinitrobenzene is Cc1cc([N+](=O)[O-])c(N=C=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-isocyanato-5-methyl-1,3-dinitrobenzene?
The InChIKey is XPAISGHHONDMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O5/c1-5-2-6(10(13)14)8(9-4-12)7(3-5)11(15)16/h2-3H,1H3.
What are the key properties of 2-isocyanato-5-methyl-1,3-dinitrobenzene?
2-isocyanato-5-methyl-1,3-dinitrobenzene has a molecular weight of 223.14 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-methyl-1,3-dinitrobenzene is sourced from PubChem (CID 169355114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).