2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol

C12H17IN2O3 — CID 66063908

IUPAC2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17IN2O3/c1-8(2)5-10(7-16)14-11-4-3-9(13)6-12(11)15(17)18/h3-4,6,8,10,14,16H,5,7H2,1-2H3
InChIKeyRDXJRZCAAYTMJC-UHFFFAOYSA-N
MW364.18 g/mol
LogP3.02
Rot. Bonds6

About 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol

2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol (PubChem CID 66063908) has the molecular formula C12H17IN2O3 and a molecular weight of 364.18 g/mol. Its IUPAC name is 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
PubChem CID66063908
Molecular FormulaC12H17IN2O3
Molecular Weight364.18 g/mol
Exact Mass364.03
IUPAC Name2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17IN2O3/c1-8(2)5-10(7-16)14-11-4-3-9(13)6-12(11)15(17)18/h3-4,6,8,10,14,16H,5,7H2,1-2H3
InChIKeyRDXJRZCAAYTMJC-UHFFFAOYSA-N
XLogP3.02
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 53.02
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

2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 66066470
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
CID 63076058
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350920
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
2-(4-iodo-2-nitroanilino)-2-methylpropan-1-ol
CID 66064486
4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol?
The IUPAC name of 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol (CID 66063908) is 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol.
What is the SMILES notation for 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol?
The canonical SMILES for 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol is CC(C)CC(CO)Nc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol?
The InChIKey is RDXJRZCAAYTMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O3/c1-8(2)5-10(7-16)14-11-4-3-9(13)6-12(11)15(17)18/h3-4,6,8,10,14,16H,5,7H2,1-2H3.
What are the key properties of 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol?
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol has a molecular weight of 364.18 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol is sourced from PubChem (CID 66063908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).