3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea

C13H15N3O3 — CID 78969976

IUPAC3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea
SMILESC#CCN(CCC)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O3/c1-3-9-15(10-4-2)13(17)14-11-5-7-12(8-6-11)16(18)19/h1,5-8H,4,9-10H2,2H3,(H,14,17)
InChIKeyRUBFMCBZCHVIDV-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.47
Rot. Bonds5

About 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea

3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea (PubChem CID 78969976) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea
PubChem CID78969976
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea
SMILESC#CCN(CCC)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O3/c1-3-9-15(10-4-2)13(17)14-11-5-7-12(8-6-11)16(18)19/h1,5-8H,4,9-10H2,2H3,(H,14,17)
InChIKeyRUBFMCBZCHVIDV-UHFFFAOYSA-N
XLogP2.47
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-nitrobenzoyl)amino]-N,N-dipropylbenzamide
CID 17196099
2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
CID 78970643
2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79272672
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
2-[(2-amino-2-oxoethyl)-[(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 107435187
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
N-(4-nitrophenyl)hexadecanamide
CID 14087849

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea?
The IUPAC name of 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea (CID 78969976) is 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea.
What is the SMILES notation for 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea?
The canonical SMILES for 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea is C#CCN(CCC)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea?
The InChIKey is RUBFMCBZCHVIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-9-15(10-4-2)13(17)14-11-5-7-12(8-6-11)16(18)19/h1,5-8H,4,9-10H2,2H3,(H,14,17).
What are the key properties of 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea?
3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea has a molecular weight of 261.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-propyl-1-prop-2-ynylurea is sourced from PubChem (CID 78969976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).