1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea

C13H19N3O4 — CID 111452549

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)NC(C)C(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8-4-5-11(6-12(8)16(19)20)15-13(18)14-10(3)9(2)7-17/h4-6,9-10,17H,7H2,1-3H3,(H2,14,15,18)
InChIKeyJOYMBGBTXNTGJR-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.04
Rot. Bonds5

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea (PubChem CID 111452549) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
PubChem CID111452549
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)NC(C)C(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8-4-5-11(6-12(8)16(19)20)15-13(18)14-10(3)9(2)7-17/h4-6,9-10,17H,7H2,1-3H3,(H2,14,15,18)
InChIKeyJOYMBGBTXNTGJR-UHFFFAOYSA-N
XLogP2.04
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.04
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

3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 81085695
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea
CID 5072186

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea (CID 111452549) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea is Cc1ccc(NC(=O)NC(C)C(C)CO)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea?
The InChIKey is JOYMBGBTXNTGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-4-5-11(6-12(8)16(19)20)15-13(18)14-10(3)9(2)7-17/h4-6,9-10,17H,7H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea has a molecular weight of 281.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 111452549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).