1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea

C15H23N3O4 — CID 111120461

IUPAC1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H23N3O4/c1-5-10(2)15(4,20)9-16-14(19)17-12-7-6-8-13(11(12)3)18(21)22/h6-8,10,20H,5,9H2,1-4H3,(H2,16,17,19)
InChIKeyZLIGJHJCGFDVFN-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.82
Rot. Bonds6

About 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea

1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea (PubChem CID 111120461) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
PubChem CID111120461
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H23N3O4/c1-5-10(2)15(4,20)9-16-14(19)17-12-7-6-8-13(11(12)3)18(21)22/h6-8,10,20H,5,9H2,1-4H3,(H2,16,17,19)
InChIKeyZLIGJHJCGFDVFN-UHFFFAOYSA-N
XLogP2.82
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.82
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-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 109388781
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
CID 111120929
1-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111116780
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 56777668
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
CID 126829883
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea (CID 111120461) is 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea is CCC(C)C(C)(O)CNC(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea?
The InChIKey is ZLIGJHJCGFDVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-5-10(2)15(4,20)9-16-14(19)17-12-7-6-8-13(11(12)3)18(21)22/h6-8,10,20H,5,9H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea?
1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea has a molecular weight of 309.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 111120461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).