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

C11H15N3O4 — CID 61354891

IUPAC1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
SMILESCC(CO)CNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4/c1-8(7-15)6-12-11(16)13-9-2-4-10(5-3-9)14(17)18/h2-5,8,15H,6-7H2,1H3,(H2,12,13,16)
InChIKeyXRHOILRIEZXMEF-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.34
Rot. Bonds5

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

1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea (PubChem CID 61354891) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
PubChem CID61354891
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
SMILESCC(CO)CNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4/c1-8(7-15)6-12-11(16)13-9-2-4-10(5-3-9)14(17)18/h2-5,8,15H,6-7H2,1H3,(H2,12,13,16)
InChIKeyXRHOILRIEZXMEF-UHFFFAOYSA-N
XLogP1.34
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.34
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-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441
1-(4-chlorophenyl)-3-(3-hydroxy-2-methylpropyl)urea
CID 61355731
1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea
CID 60568087
N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
CID 65032219
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea
CID 42944308
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea
CID 97318875
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-nitrophenyl)urea
CID 134062767
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
CID 42944329
1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea
CID 22503929

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea (CID 61354891) is 1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea is CC(CO)CNC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea?
The InChIKey is XRHOILRIEZXMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-8(7-15)6-12-11(16)13-9-2-4-10(5-3-9)14(17)18/h2-5,8,15H,6-7H2,1H3,(H2,12,13,16).
What are the key properties of 1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea?
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea has a molecular weight of 253.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 61354891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).