1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid

C14H17IN2O4 — CID 115436134

IUPAC1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc(I)cc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H17IN2O4/c15-10-4-5-11(12(8-10)17(20)21)16-9-14(13(18)19)6-2-1-3-7-14/h4-5,8,16H,1-3,6-7,9H2,(H,18,19)
InChIKeyBJNNYLZDHZMIIK-UHFFFAOYSA-N
MW404.20 g/mol
LogP3.65
Rot. Bonds5

About 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid

1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436134) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115436134
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Name1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc(I)cc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H17IN2O4/c15-10-4-5-11(12(8-10)17(20)21)16-9-14(13(18)19)6-2-1-3-7-14/h4-5,8,16H,1-3,6-7,9H2,(H,18,19)
InChIKeyBJNNYLZDHZMIIK-UHFFFAOYSA-N
XLogP3.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 53.65
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-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311123
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436128
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 79526020
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid (CID 115436134) is 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(CNc2ccc(I)cc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BJNNYLZDHZMIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O4/c15-10-4-5-11(12(8-10)17(20)21)16-9-14(13(18)19)6-2-1-3-7-14/h4-5,8,16H,1-3,6-7,9H2,(H,18,19).
What are the key properties of 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 404.20 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).