4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine

C12H16IN3O2 — CID 66093467

IUPAC4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc([N+](=O)[O-])cc2I)CC1
InChIInChI=1S/C12H16IN3O2/c13-11-7-10(16(17)18)5-6-12(11)15-9-3-1-8(14)2-4-9/h5-9,15H,1-4,14H2
InChIKeyYJRBPDRPONYDCQ-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.88
Rot. Bonds3

About 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine

4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine (PubChem CID 66093467) has the molecular formula C12H16IN3O2 and a molecular weight of 361.18 g/mol. Its IUPAC name is 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine
PubChem CID66093467
Molecular FormulaC12H16IN3O2
Molecular Weight361.18 g/mol
Exact Mass361.03
IUPAC Name4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc([N+](=O)[O-])cc2I)CC1
InChIInChI=1S/C12H16IN3O2/c13-11-7-10(16(17)18)5-6-12(11)15-9-3-1-8(14)2-4-9/h5-9,15H,1-4,14H2
InChIKeyYJRBPDRPONYDCQ-UHFFFAOYSA-N
XLogP2.88
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.88
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-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
CID 66095751
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211551
2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
4-N-(5-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591359
N-(4-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719897
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine (CID 66093467) is 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine is NC1CCC(Nc2ccc([N+](=O)[O-])cc2I)CC1.
What is the InChIKey of 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine?
The InChIKey is YJRBPDRPONYDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O2/c13-11-7-10(16(17)18)5-6-12(11)15-9-3-1-8(14)2-4-9/h5-9,15H,1-4,14H2.
What are the key properties of 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine?
4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine has a molecular weight of 361.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 66093467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).