1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea

C13H19N3O4 — CID 97318875

IUPAC1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea
SMILESCC(C)[C@@H](CCO)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4/c1-9(2)12(7-8-17)15-13(18)14-10-3-5-11(6-4-10)16(19)20/h3-6,9,12,17H,7-8H2,1-2H3,(H2,14,15,18)/t12-/m1/s1
InChIKeyYBCNDMOBHBIQQE-GFCCVEGCSA-N
MW281.31 g/mol
LogP2.12
Rot. Bonds6

About 1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea

1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea (PubChem CID 97318875) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea
PubChem CID97318875
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea
SMILESCC(C)[C@@H](CCO)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4/c1-9(2)12(7-8-17)15-13(18)14-10-3-5-11(6-4-10)16(19)20/h3-6,9,12,17H,7-8H2,1-2H3,(H2,14,15,18)/t12-/m1/s1
InChIKeyYBCNDMOBHBIQQE-GFCCVEGCSA-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

N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
CID 103751033
1-(4-acetylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 103709885
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659
1-[6-(dimethylamino)-3-pyridinyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473738
1-(1-amino-4-methylpentan-3-yl)-3-(4-methylphenyl)urea
CID 106357297
(2R)-3-methyl-N-[2-(4-nitroanilino)ethyl]-2-(phenylcarbamoylamino)butanamide
CID 9308862
N'-[(2S)-1-hydroxybutan-2-yl]-N-(4-nitrophenyl)oxamide
CID 41452846
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
CID 79247463
1-(1-hydroxy-4-methylpentan-3-yl)-3-(1-methylpyrazol-4-yl)urea
CID 111473435
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 103820509

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea (CID 97318875) is 1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea is CC(C)[C@@H](CCO)NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea?
The InChIKey is YBCNDMOBHBIQQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(2)12(7-8-17)15-13(18)14-10-3-5-11(6-4-10)16(19)20/h3-6,9,12,17H,7-8H2,1-2H3,(H2,14,15,18)/t12-/m1/s1.
What are the key properties of 1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea?
1-[(3R)-1-hydroxy-4-methylpentan-3-yl]-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-[(3R)-1-hydroxy-4-methylpentan-3-yl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 97318875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).