2-(2-iodo-4-nitroanilino)propane-1,3-diol

C9H11IN2O4 — CID 66093079

IUPAC2-(2-iodo-4-nitroanilino)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(NC(CO)CO)c(I)c1
InChIInChI=1S/C9H11IN2O4/c10-8-3-7(12(15)16)1-2-9(8)11-6(4-13)5-14/h1-3,6,11,13-14H,4-5H2
InChIKeyHSTKMAWJRKAELY-UHFFFAOYSA-N
MW338.10 g/mol
LogP0.96
Rot. Bonds5

About 2-(2-iodo-4-nitroanilino)propane-1,3-diol

2-(2-iodo-4-nitroanilino)propane-1,3-diol (PubChem CID 66093079) has the molecular formula C9H11IN2O4 and a molecular weight of 338.10 g/mol. Its IUPAC name is 2-(2-iodo-4-nitroanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-iodo-4-nitroanilino)propane-1,3-diol
PubChem CID66093079
Molecular FormulaC9H11IN2O4
Molecular Weight338.10 g/mol
Exact Mass337.98
IUPAC Name2-(2-iodo-4-nitroanilino)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(NC(CO)CO)c(I)c1
InChIInChI=1S/C9H11IN2O4/c10-8-3-7(12(15)16)1-2-9(8)11-6(4-13)5-14/h1-3,6,11,13-14H,4-5H2
InChIKeyHSTKMAWJRKAELY-UHFFFAOYSA-N
XLogP0.96
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-(2-iodo-4-nitroanilino)-N,N-dimethylpropanamide
CID 66095124
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 107866011

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-4-nitroanilino)propane-1,3-diol?
The IUPAC name of 2-(2-iodo-4-nitroanilino)propane-1,3-diol (CID 66093079) is 2-(2-iodo-4-nitroanilino)propane-1,3-diol.
What is the SMILES notation for 2-(2-iodo-4-nitroanilino)propane-1,3-diol?
The canonical SMILES for 2-(2-iodo-4-nitroanilino)propane-1,3-diol is O=[N+]([O-])c1ccc(NC(CO)CO)c(I)c1.
What is the InChIKey of 2-(2-iodo-4-nitroanilino)propane-1,3-diol?
The InChIKey is HSTKMAWJRKAELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O4/c10-8-3-7(12(15)16)1-2-9(8)11-6(4-13)5-14/h1-3,6,11,13-14H,4-5H2.
What are the key properties of 2-(2-iodo-4-nitroanilino)propane-1,3-diol?
2-(2-iodo-4-nitroanilino)propane-1,3-diol has a molecular weight of 338.10 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-4-nitroanilino)propane-1,3-diol is sourced from PubChem (CID 66093079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).