1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea

C11H14N4O3 — CID 79685398

IUPAC1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H]1CCNC1
InChIInChI=1S/C11H14N4O3/c16-11(14-9-5-6-12-7-9)13-8-1-3-10(4-2-8)15(17)18/h1-4,9,12H,5-7H2,(H2,13,14,16)/t9-/m0/s1
InChIKeyFCXBWJRBJFACML-VIFPVBQESA-N
MW250.26 g/mol
LogP1.08
Rot. Bonds3

About 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea

1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea (PubChem CID 79685398) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
PubChem CID79685398
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H]1CCNC1
InChIInChI=1S/C11H14N4O3/c16-11(14-9-5-6-12-7-9)13-8-1-3-10(4-2-8)15(17)18/h1-4,9,12H,5-7H2,(H2,13,14,16)/t9-/m0/s1
InChIKeyFCXBWJRBJFACML-VIFPVBQESA-N
XLogP1.08
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.08
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-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930
1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 95400189
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
1-(3-nitrophenyl)-3-piperidin-4-ylurea
CID 43167665
1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
CID 114552539
1-(4-cyanophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436695
1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
CID 63297706
1-(4-cyanophenyl)-3-piperidin-4-ylurea
CID 43345800
piperidin-4-yl N-(4-nitrophenyl)carbamate
CID 79337999
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea (CID 79685398) is 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea is O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H]1CCNC1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea?
The InChIKey is FCXBWJRBJFACML-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N4O3/c16-11(14-9-5-6-12-7-9)13-8-1-3-10(4-2-8)15(17)18/h1-4,9,12H,5-7H2,(H2,13,14,16)/t9-/m0/s1.
What are the key properties of 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea?
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea has a molecular weight of 250.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea is sourced from PubChem (CID 79685398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).