1-iodo-1-[2-(4-nitroanilino)ethyl]urea

C9H11IN4O3 — CID 135326174

IUPAC1-iodo-1-[2-(4-nitroanilino)ethyl]urea
SMILESNC(=O)N(I)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11IN4O3/c10-13(9(11)15)6-5-12-7-1-3-8(4-2-7)14(16)17/h1-4,12H,5-6H2,(H2,11,15)
InChIKeyNQOZOLDVCJYTGL-UHFFFAOYSA-N
MW350.12 g/mol
LogP1.74
Rot. Bonds5

About 1-iodo-1-[2-(4-nitroanilino)ethyl]urea

1-iodo-1-[2-(4-nitroanilino)ethyl]urea (PubChem CID 135326174) has the molecular formula C9H11IN4O3 and a molecular weight of 350.12 g/mol. Its IUPAC name is 1-iodo-1-[2-(4-nitroanilino)ethyl]urea.

Molecular Properties

Compound Name1-iodo-1-[2-(4-nitroanilino)ethyl]urea
PubChem CID135326174
Molecular FormulaC9H11IN4O3
Molecular Weight350.12 g/mol
Exact Mass349.99
IUPAC Name1-iodo-1-[2-(4-nitroanilino)ethyl]urea
SMILESNC(=O)N(I)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11IN4O3/c10-13(9(11)15)6-5-12-7-1-3-8(4-2-7)14(16)17/h1-4,12H,5-6H2,(H2,11,15)
InChIKeyNQOZOLDVCJYTGL-UHFFFAOYSA-N
XLogP1.74
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.12
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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

tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
5-(4-nitroanilino)pentanoic acid
CID 28972234
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
N,N-diethyl-3-(4-nitroanilino)propanamide
CID 60925954
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
2-[3-(4-nitroanilino)propylamino]-N-(4-nitrophenyl)acetamide
CID 3610895
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785

Frequently Asked Questions

What is the IUPAC name of 1-iodo-1-[2-(4-nitroanilino)ethyl]urea?
The IUPAC name of 1-iodo-1-[2-(4-nitroanilino)ethyl]urea (CID 135326174) is 1-iodo-1-[2-(4-nitroanilino)ethyl]urea.
What is the SMILES notation for 1-iodo-1-[2-(4-nitroanilino)ethyl]urea?
The canonical SMILES for 1-iodo-1-[2-(4-nitroanilino)ethyl]urea is NC(=O)N(I)CCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-iodo-1-[2-(4-nitroanilino)ethyl]urea?
The InChIKey is NQOZOLDVCJYTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN4O3/c10-13(9(11)15)6-5-12-7-1-3-8(4-2-7)14(16)17/h1-4,12H,5-6H2,(H2,11,15).
What are the key properties of 1-iodo-1-[2-(4-nitroanilino)ethyl]urea?
1-iodo-1-[2-(4-nitroanilino)ethyl]urea has a molecular weight of 350.12 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1-[2-(4-nitroanilino)ethyl]urea is sourced from PubChem (CID 135326174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).