1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea

C12H17N3O4 — CID 111336778

IUPAC1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)NCCC(C)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(16)6-7-13-12(17)14-10-4-3-5-11(9(10)2)15(18)19/h3-5,8,16H,6-7H2,1-2H3,(H2,13,14,17)
InChIKeyKMYVOFSHXVATHE-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.80
Rot. Bonds5

About 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea

1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea (PubChem CID 111336778) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
PubChem CID111336778
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)NCCC(C)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(16)6-7-13-12(17)14-10-4-3-5-11(9(10)2)15(18)19/h3-5,8,16H,6-7H2,1-2H3,(H2,13,14,17)
InChIKeyKMYVOFSHXVATHE-UHFFFAOYSA-N
XLogP1.80
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.80
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

2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
CID 126829883
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 109388781
1-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111116780
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
CID 75477163
1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111120461
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide
CID 111433406
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea (CID 111336778) is 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea is Cc1c(NC(=O)NCCC(C)O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea?
The InChIKey is KMYVOFSHXVATHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(16)6-7-13-12(17)14-10-4-3-5-11(9(10)2)15(18)19/h3-5,8,16H,6-7H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea?
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea has a molecular weight of 267.28 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 111336778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).