N-cyclopropyl-5-iodo-2-nitroaniline

C9H9IN2O2 — CID 129089634

IUPACN-cyclopropyl-5-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(I)cc1NC1CC1
InChIInChI=1S/C9H9IN2O2/c10-6-1-4-9(12(13)14)8(5-6)11-7-2-3-7/h1,4-5,7,11H,2-3H2
InChIKeyNKGLIFWORUYZSR-UHFFFAOYSA-N
MW304.09 g/mol
LogP2.77
Rot. Bonds3

About N-cyclopropyl-5-iodo-2-nitroaniline

N-cyclopropyl-5-iodo-2-nitroaniline (PubChem CID 129089634) has the molecular formula C9H9IN2O2 and a molecular weight of 304.09 g/mol. Its IUPAC name is N-cyclopropyl-5-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-cyclopropyl-5-iodo-2-nitroaniline
PubChem CID129089634
Molecular FormulaC9H9IN2O2
Molecular Weight304.09 g/mol
Exact Mass303.97
IUPAC NameN-cyclopropyl-5-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(I)cc1NC1CC1
InChIInChI=1S/C9H9IN2O2/c10-6-1-4-9(12(13)14)8(5-6)11-7-2-3-7/h1,4-5,7,11H,2-3H2
InChIKeyNKGLIFWORUYZSR-UHFFFAOYSA-N
XLogP2.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
CID 66081891
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
N-(5-bromo-2-nitrophenyl)thian-4-amine
CID 113260841
N-(5-chloro-2-nitrophenyl)-1-oxothian-4-amine
CID 54981715
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-iodo-2-nitroaniline?
The IUPAC name of N-cyclopropyl-5-iodo-2-nitroaniline (CID 129089634) is N-cyclopropyl-5-iodo-2-nitroaniline.
What is the SMILES notation for N-cyclopropyl-5-iodo-2-nitroaniline?
The canonical SMILES for N-cyclopropyl-5-iodo-2-nitroaniline is O=[N+]([O-])c1ccc(I)cc1NC1CC1.
What is the InChIKey of N-cyclopropyl-5-iodo-2-nitroaniline?
The InChIKey is NKGLIFWORUYZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O2/c10-6-1-4-9(12(13)14)8(5-6)11-7-2-3-7/h1,4-5,7,11H,2-3H2.
What are the key properties of N-cyclopropyl-5-iodo-2-nitroaniline?
N-cyclopropyl-5-iodo-2-nitroaniline has a molecular weight of 304.09 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-iodo-2-nitroaniline is sourced from PubChem (CID 129089634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).