4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline

C12H17IN2O2 — CID 66065681

IUPAC4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
SMILESCCC(C)C(C)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17IN2O2/c1-4-8(2)9(3)14-11-6-5-10(13)7-12(11)15(16)17/h5-9,14H,4H2,1-3H3
InChIKeyFACANECGCQTCAO-UHFFFAOYSA-N
MW348.18 g/mol
LogP4.05
Rot. Bonds5

About 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline

4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline (PubChem CID 66065681) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
PubChem CID66065681
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
SMILESCCC(C)C(C)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17IN2O2/c1-4-8(2)9(3)14-11-6-5-10(13)7-12(11)15(16)17/h5-9,14H,4H2,1-3H3
InChIKeyFACANECGCQTCAO-UHFFFAOYSA-N
XLogP4.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 54.05
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'}

Analyze 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline 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

4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
2-chloro-4-iodo-N-(3-methylpentan-2-yl)aniline
CID 43733550
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 66066470
4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
CID 66065690
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline?
The IUPAC name of 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline (CID 66065681) is 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline is CCC(C)C(C)Nc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline?
The InChIKey is FACANECGCQTCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-4-8(2)9(3)14-11-6-5-10(13)7-12(11)15(16)17/h5-9,14H,4H2,1-3H3.
What are the key properties of 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline?
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline has a molecular weight of 348.18 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline is sourced from PubChem (CID 66065681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).