1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea

C12H17N3O4 — CID 62651901

IUPAC1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
SMILESCCC(C)(O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O4/c1-3-12(2,17)8-13-11(16)14-9-4-6-10(7-5-9)15(18)19/h4-7,17H,3,8H2,1-2H3,(H2,13,14,16)
InChIKeyFCPDNJJBWSSZQP-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.88
Rot. Bonds5

About 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea

1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea (PubChem CID 62651901) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
PubChem CID62651901
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
SMILESCCC(C)(O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O4/c1-3-12(2,17)8-13-11(16)14-9-4-6-10(7-5-9)15(18)19/h4-7,17H,3,8H2,1-2H3,(H2,13,14,16)
InChIKeyFCPDNJJBWSSZQP-UHFFFAOYSA-N
XLogP1.88
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
CID 94797729
1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea
CID 95775457
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
CID 103916786
3-[(4-nitroanilino)methyl]pentan-3-ol
CID 62060213
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 56823994
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea (CID 62651901) is 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea is CCC(C)(O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea?
The InChIKey is FCPDNJJBWSSZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-12(2,17)8-13-11(16)14-9-4-6-10(7-5-9)15(18)19/h4-7,17H,3,8H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea?
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea has a molecular weight of 267.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 62651901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).