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

C13H19N3O4 — CID 111119441

IUPAC1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
SMILESCCC(C)C(O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4/c1-3-9(2)12(17)8-14-13(18)15-10-4-6-11(7-5-10)16(19)20/h4-7,9,12,17H,3,8H2,1-2H3,(H2,14,15,18)
InChIKeyRMQFBBFZNPONEX-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.12
Rot. Bonds6

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

1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea (PubChem CID 111119441) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
PubChem CID111119441
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
SMILESCCC(C)C(O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4/c1-3-9(2)12(17)8-14-13(18)15-10-4-6-11(7-5-10)16(19)20/h4-7,9,12,17H,3,8H2,1-2H3,(H2,14,15,18)
InChIKeyRMQFBBFZNPONEX-UHFFFAOYSA-N
XLogP2.12
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.12
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-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
N,N-diethyl-4-[[(2R,3R)-2-hydroxy-3-methylpentyl]carbamoylamino]benzamide
CID 95353394
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
CID 42944329
ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
CID 60612325
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659
1-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-nitrophenyl)urea
CID 22503929
1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea
CID 60568087
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea (CID 111119441) is 1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea is CCC(C)C(O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea?
The InChIKey is RMQFBBFZNPONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-9(2)12(17)8-14-13(18)15-10-4-6-11(7-5-10)16(19)20/h4-7,9,12,17H,3,8H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea?
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea has a molecular weight of 281.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 111119441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).