1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea

C12H16BrN3O4 — CID 75477163

IUPAC1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
SMILESCc1cc(Br)c(NC(=O)NCCC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O4/c1-7-5-9(13)10(6-11(7)16(19)20)15-12(18)14-4-3-8(2)17/h5-6,8,17H,3-4H2,1-2H3,(H2,14,15,18)
InChIKeySYYIZIDMJLMWJW-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.56
Rot. Bonds5

About 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea

1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea (PubChem CID 75477163) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
PubChem CID75477163
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
SMILESCc1cc(Br)c(NC(=O)NCCC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O4/c1-7-5-9(13)10(6-11(7)16(19)20)15-12(18)14-4-3-8(2)17/h5-6,8,17H,3-4H2,1-2H3,(H2,14,15,18)
InChIKeySYYIZIDMJLMWJW-UHFFFAOYSA-N
XLogP2.56
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.56
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-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
CID 75503857
3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
CID 104815395
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea?
The IUPAC name of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea (CID 75477163) is 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea.
What is the SMILES notation for 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea?
The canonical SMILES for 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea is Cc1cc(Br)c(NC(=O)NCCC(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea?
The InChIKey is SYYIZIDMJLMWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-7-5-9(13)10(6-11(7)16(19)20)15-12(18)14-4-3-8(2)17/h5-6,8,17H,3-4H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea?
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea has a molecular weight of 346.18 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea is sourced from PubChem (CID 75477163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).