1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea

C11H14ClN3O3 — CID 113218543

IUPAC1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
SMILESCC(C)(C)NC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3/c1-11(2,3)14-10(16)13-8-5-4-7(12)6-9(8)15(17)18/h4-6H,1-3H3,(H2,13,14,16)
InChIKeyMOYFAKOPUNXDTJ-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.17
Rot. Bonds2

About 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea

1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea (PubChem CID 113218543) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
PubChem CID113218543
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
SMILESCC(C)(C)NC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3/c1-11(2,3)14-10(16)13-8-5-4-7(12)6-9(8)15(17)18/h4-6H,1-3H3,(H2,13,14,16)
InChIKeyMOYFAKOPUNXDTJ-UHFFFAOYSA-N
XLogP3.17
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
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N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
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1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
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CID 60719107

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea?
The IUPAC name of 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea (CID 113218543) is 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea?
The canonical SMILES for 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea is CC(C)(C)NC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea?
The InChIKey is MOYFAKOPUNXDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-11(2,3)14-10(16)13-8-5-4-7(12)6-9(8)15(17)18/h4-6H,1-3H3,(H2,13,14,16).
What are the key properties of 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea?
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea has a molecular weight of 271.70 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea is sourced from PubChem (CID 113218543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).