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

C14H17IN2O4 — CID 79526020

IUPAC4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17IN2O4/c15-11-5-6-12(13(7-11)17(20)21)16-8-9-1-3-10(4-2-9)14(18)19/h5-7,9-10,16H,1-4,8H2,(H,18,19)
InChIKeyZGPRUQAGNKUCKJ-UHFFFAOYSA-N
MW404.20 g/mol
LogP3.50
Rot. Bonds5

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

4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79526020) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is 4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79526020
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Name4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17IN2O4/c15-11-5-6-12(13(7-11)17(20)21)16-8-9-1-3-10(4-2-9)14(18)19/h5-7,9-10,16H,1-4,8H2,(H,18,19)
InChIKeyZGPRUQAGNKUCKJ-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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

N-(cyclopropylmethyl)-2-(4-iodo-2-nitroanilino)acetamide
CID 133441931
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
1-[(4-iodo-2-nitroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311123
1-cyclopropyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 115301485
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436134
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate
CID 172582104
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid (CID 79526020) is 4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2ccc(I)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZGPRUQAGNKUCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O4/c15-11-5-6-12(13(7-11)17(20)21)16-8-9-1-3-10(4-2-9)14(18)19/h5-7,9-10,16H,1-4,8H2,(H,18,19).
What are the key properties of 4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid?
4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 404.20 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79526020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).