1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea

C12H17N3O4 — CID 115701849

IUPAC1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
SMILESCCC(O)CCNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-2-11(16)6-7-13-12(17)14-9-4-3-5-10(8-9)15(18)19/h3-5,8,11,16H,2,6-7H2,1H3,(H2,13,14,17)
InChIKeyOLNMQKRGMGBKSJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.88
Rot. Bonds6

About 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea

1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea (PubChem CID 115701849) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
PubChem CID115701849
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
SMILESCCC(O)CCNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-2-11(16)6-7-13-12(17)14-9-4-3-5-10(8-9)15(18)19/h3-5,8,11,16H,2,6-7H2,1H3,(H2,13,14,17)
InChIKeyOLNMQKRGMGBKSJ-UHFFFAOYSA-N
XLogP1.88
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.88
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'}

Analyze 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
CID 42939776
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
CID 55773716
1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 108901627
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea (CID 115701849) is 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea is CCC(O)CCNC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea?
The InChIKey is OLNMQKRGMGBKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-11(16)6-7-13-12(17)14-9-4-3-5-10(8-9)15(18)19/h3-5,8,11,16H,2,6-7H2,1H3,(H2,13,14,17).
What are the key properties of 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea?
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea has a molecular weight of 267.28 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 115701849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).