1-iodo-2-isocyanato-3-methyl-5-nitrobenzene

C8H5IN2O3 — CID 169353319

IUPAC1-iodo-2-isocyanato-3-methyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])cc(I)c1N=C=O
InChIInChI=1S/C8H5IN2O3/c1-5-2-6(11(13)14)3-7(9)8(5)10-4-12/h2-3H,1H3
InChIKeyJBOQBINWKDMJAY-UHFFFAOYSA-N
MW304.04 g/mol
LogP2.48
Rot. Bonds2

About 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene

1-iodo-2-isocyanato-3-methyl-5-nitrobenzene (PubChem CID 169353319) has the molecular formula C8H5IN2O3 and a molecular weight of 304.04 g/mol. Its IUPAC name is 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-iodo-2-isocyanato-3-methyl-5-nitrobenzene
PubChem CID169353319
Molecular FormulaC8H5IN2O3
Molecular Weight304.04 g/mol
Exact Mass303.93
IUPAC Name1-iodo-2-isocyanato-3-methyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])cc(I)c1N=C=O
InChIInChI=1S/C8H5IN2O3/c1-5-2-6(11(13)14)3-7(9)8(5)10-4-12/h2-3H,1H3
InChIKeyJBOQBINWKDMJAY-UHFFFAOYSA-N
XLogP2.48
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.04
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
CID 169361866
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
2,6-dimethyl-4-nitrophenolate
CID 6993803
2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene
CID 15407762
2,6-diiodo-4-nitrobenzaldehyde
CID 21468410
(2,6-dimethyl-4-nitrophenyl)boronic acid
CID 130120841
1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene
CID 171030435
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663
1-chloro-3-isocyanato-5-nitrobenzene
CID 79002028
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
1-iodo-3-methyl-5-nitrobenzene
CID 19735219

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene?
The IUPAC name of 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene (CID 169353319) is 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene.
What is the SMILES notation for 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene?
The canonical SMILES for 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene is Cc1cc([N+](=O)[O-])cc(I)c1N=C=O.
What is the InChIKey of 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene?
The InChIKey is JBOQBINWKDMJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN2O3/c1-5-2-6(11(13)14)3-7(9)8(5)10-4-12/h2-3H,1H3.
What are the key properties of 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene?
1-iodo-2-isocyanato-3-methyl-5-nitrobenzene has a molecular weight of 304.04 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-isocyanato-3-methyl-5-nitrobenzene is sourced from PubChem (CID 169353319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).