1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea

C12H17N3O3 — CID 113224570

IUPAC1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)NC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-7-9(5-6-10(8)15(17)18)13-11(16)14-12(2,3)4/h5-7H,1-4H3,(H2,13,14,16)
InChIKeyMALYVBCQBJUARJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.82
Rot. Bonds2

About 1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea

1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea (PubChem CID 113224570) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
PubChem CID113224570
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)NC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-8-7-9(5-6-10(8)15(17)18)13-11(16)14-12(2,3)4/h5-7H,1-4H3,(H2,13,14,16)
InChIKeyMALYVBCQBJUARJ-UHFFFAOYSA-N
XLogP2.82
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.82
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

2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea
CID 91648756
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763
2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride
CID 2759922
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358
2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 66165114
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332
1-[1-(2,4-difluorophenyl)ethyl]-3-(3-methyl-4-nitrophenyl)urea
CID 112839754
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
3-amino-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 62669120

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea (CID 113224570) is 1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea is Cc1cc(NC(=O)NC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea?
The InChIKey is MALYVBCQBJUARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-7-9(5-6-10(8)15(17)18)13-11(16)14-12(2,3)4/h5-7H,1-4H3,(H2,13,14,16).
What are the key properties of 1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea?
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea has a molecular weight of 251.29 g/mol, XLogP of 2.82, 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-(3-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 113224570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).