(2-iodo-4-methyl-5-nitrophenyl)methanamine

C8H9IN2O2 — CID 171018323

IUPAC(2-iodo-4-methyl-5-nitrophenyl)methanamine
SMILESCc1cc(I)c(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9IN2O2/c1-5-2-7(9)6(4-10)3-8(5)11(12)13/h2-3H,4,10H2,1H3
InChIKeyXZSBUKLUFXDNMX-UHFFFAOYSA-N
MW292.08 g/mol
LogP1.97
Rot. Bonds2

About (2-iodo-4-methyl-5-nitrophenyl)methanamine

(2-iodo-4-methyl-5-nitrophenyl)methanamine (PubChem CID 171018323) has the molecular formula C8H9IN2O2 and a molecular weight of 292.08 g/mol. Its IUPAC name is (2-iodo-4-methyl-5-nitrophenyl)methanamine.

Molecular Properties

Compound Name(2-iodo-4-methyl-5-nitrophenyl)methanamine
PubChem CID171018323
Molecular FormulaC8H9IN2O2
Molecular Weight292.08 g/mol
Exact Mass291.97
IUPAC Name(2-iodo-4-methyl-5-nitrophenyl)methanamine
SMILESCc1cc(I)c(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9IN2O2/c1-5-2-7(9)6(4-10)3-8(5)11(12)13/h2-3H,4,10H2,1H3
InChIKeyXZSBUKLUFXDNMX-UHFFFAOYSA-N
XLogP1.97
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
CID 171024256
(2-chloro-4-iodo-5-nitrophenyl)methanamine
CID 171020643
(4-iodo-2-methoxy-5-nitrophenyl)methanamine
CID 171015558
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
(2-chloro-5-iodo-4-nitrophenyl)methanamine
CID 171020858
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
(4-bromo-2-iodo-5-methylphenyl)methanamine
CID 171018926
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655

Frequently Asked Questions

What is the IUPAC name of (2-iodo-4-methyl-5-nitrophenyl)methanamine?
The IUPAC name of (2-iodo-4-methyl-5-nitrophenyl)methanamine (CID 171018323) is (2-iodo-4-methyl-5-nitrophenyl)methanamine.
What is the SMILES notation for (2-iodo-4-methyl-5-nitrophenyl)methanamine?
The canonical SMILES for (2-iodo-4-methyl-5-nitrophenyl)methanamine is Cc1cc(I)c(CN)cc1[N+](=O)[O-].
What is the InChIKey of (2-iodo-4-methyl-5-nitrophenyl)methanamine?
The InChIKey is XZSBUKLUFXDNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O2/c1-5-2-7(9)6(4-10)3-8(5)11(12)13/h2-3H,4,10H2,1H3.
What are the key properties of (2-iodo-4-methyl-5-nitrophenyl)methanamine?
(2-iodo-4-methyl-5-nitrophenyl)methanamine has a molecular weight of 292.08 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-4-methyl-5-nitrophenyl)methanamine is sourced from PubChem (CID 171018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).