1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol

C14H19IN2O3 — CID 66095960

IUPAC1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ccc([N+](=O)[O-])cc2I)C1
InChIInChI=1S/C14H19IN2O3/c1-10-3-2-6-14(18,8-10)9-16-13-5-4-11(17(19)20)7-12(13)15/h4-5,7,10,16,18H,2-3,6,8-9H2,1H3
InChIKeyHTDVDHNIGVIJGN-UHFFFAOYSA-N
MW390.22 g/mol
LogP3.55
Rot. Bonds4

About 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol

1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol (PubChem CID 66095960) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
PubChem CID66095960
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC Name1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ccc([N+](=O)[O-])cc2I)C1
InChIInChI=1S/C14H19IN2O3/c1-10-3-2-6-14(18,8-10)9-16-13-5-4-11(17(19)20)7-12(13)15/h4-5,7,10,16,18H,2-3,6,8-9H2,1H3
InChIKeyHTDVDHNIGVIJGN-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'}

Analyze 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66095958
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755
1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 62897429
3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 51102010
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide
CID 133271563
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
1-[(4-amino-2-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 65116936
3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 78955390
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol (CID 66095960) is 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(CNc2ccc([N+](=O)[O-])cc2I)C1.
What is the InChIKey of 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
The InChIKey is HTDVDHNIGVIJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O3/c1-10-3-2-6-14(18,8-10)9-16-13-5-4-11(17(19)20)7-12(13)15/h4-5,7,10,16,18H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
1-[(2-iodo-4-nitroanilino)methyl]-3-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]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 66095960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).