2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile

C8H5IN2O3 — CID 131592585

IUPAC2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile
SMILESN#Cc1cc(I)cc([N+](=O)[O-])c1CO
InChIInChI=1S/C8H5IN2O3/c9-6-1-5(3-10)7(4-12)8(2-6)11(13)14/h1-2,12H,4H2
InChIKeyMGRBDEMASFLDQI-UHFFFAOYSA-N
MW304.04 g/mol
LogP1.56
Rot. Bonds2

About 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile

2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile (PubChem CID 131592585) has the molecular formula C8H5IN2O3 and a molecular weight of 304.04 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile
PubChem CID131592585
Molecular FormulaC8H5IN2O3
Molecular Weight304.04 g/mol
Exact Mass303.93
IUPAC Name2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile
SMILESN#Cc1cc(I)cc([N+](=O)[O-])c1CO
InChIInChI=1S/C8H5IN2O3/c9-6-1-5(3-10)7(4-12)8(2-6)11(13)14/h1-2,12H,4H2
InChIKeyMGRBDEMASFLDQI-UHFFFAOYSA-N
XLogP1.56
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.04
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile
CID 130078685
2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
CID 170995800
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
CID 131328876
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
5-fluoro-2-(hydroxymethyl)-3-iodobenzonitrile
CID 131346162
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
CID 171024812
2-(chloromethyl)-4-iodo-5-nitrobenzonitrile
CID 171019368
methyl 2-(4-bromo-2-cyano-6-nitrophenyl)acetate
CID 134635231
2-iodo-3-nitro-5-sulfanylbenzonitrile
CID 171026596
2,4-dihydroxy-5-nitrobenzonitrile
CID 112719946

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile?
The IUPAC name of 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile (CID 131592585) is 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile?
The canonical SMILES for 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile is N#Cc1cc(I)cc([N+](=O)[O-])c1CO.
What is the InChIKey of 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile?
The InChIKey is MGRBDEMASFLDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN2O3/c9-6-1-5(3-10)7(4-12)8(2-6)11(13)14/h1-2,12H,4H2.
What are the key properties of 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile?
2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile has a molecular weight of 304.04 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-iodo-3-nitrobenzonitrile is sourced from PubChem (CID 131592585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).