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

C11H14BrN3O4 — CID 75503857

IUPAC1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
SMILESCc1cc(Br)c(NC(=O)NCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O4/c1-7-5-8(12)9(6-10(7)15(18)19)14-11(17)13-3-2-4-16/h5-6,16H,2-4H2,1H3,(H2,13,14,17)
InChIKeyYOFPTLJAPMVQGN-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.17
Rot. Bonds5

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

1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea (PubChem CID 75503857) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
PubChem CID75503857
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Name1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
SMILESCc1cc(Br)c(NC(=O)NCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O4/c1-7-5-8(12)9(6-10(7)15(18)19)14-11(17)13-3-2-4-16/h5-6,16H,2-4H2,1H3,(H2,13,14,17)
InChIKeyYOFPTLJAPMVQGN-UHFFFAOYSA-N
XLogP2.17
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
CID 104815395
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
CID 75477163
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
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
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
CID 97006427
2-(2-aminoethoxy)-N-(2-bromo-4-methyl-5-nitrophenyl)acetamide
CID 104815312

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea (CID 75503857) is 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea is Cc1cc(Br)c(NC(=O)NCCCO)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea?
The InChIKey is YOFPTLJAPMVQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-7-5-8(12)9(6-10(7)15(18)19)14-11(17)13-3-2-4-16/h5-6,16H,2-4H2,1H3,(H2,13,14,17).
What are the key properties of 1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea?
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea has a molecular weight of 332.15 g/mol, XLogP of 2.17, 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-hydroxypropyl)urea is sourced from PubChem (CID 75503857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).