1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol

C14H19IN2O3 — CID 66095958

IUPAC1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2ccc([N+](=O)[O-])cc2I)CC1
InChIInChI=1S/C14H19IN2O3/c1-10-4-6-14(18,7-5-10)9-16-13-3-2-11(17(19)20)8-12(13)15/h2-3,8,10,16,18H,4-7,9H2,1H3
InChIKeySYNHIZCGSDBBMX-UHFFFAOYSA-N
MW390.22 g/mol
LogP3.55
Rot. Bonds4

About 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol

1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol (PubChem CID 66095958) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
PubChem CID66095958
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC Name1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2ccc([N+](=O)[O-])cc2I)CC1
InChIInChI=1S/C14H19IN2O3/c1-10-4-6-14(18,7-5-10)9-16-13-3-2-11(17(19)20)8-12(13)15/h2-3,8,10,16,18H,4-7,9H2,1H3
InChIKeySYNHIZCGSDBBMX-UHFFFAOYSA-N
XLogP3.55
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66095960
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66102419
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 66095950
1-[(4-amino-2-iodoanilino)methyl]-4-ethylcyclohexan-1-ol
CID 66095013

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol (CID 66095958) is 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNc2ccc([N+](=O)[O-])cc2I)CC1.
What is the InChIKey of 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol?
The InChIKey is SYNHIZCGSDBBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O3/c1-10-4-6-14(18,7-5-10)9-16-13-3-2-11(17(19)20)8-12(13)15/h2-3,8,10,16,18H,4-7,9H2,1H3.
What are the key properties of 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol?
1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol has a molecular weight of 390.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 66095958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).