1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea

C13H18N4O3 — CID 104972296

IUPAC1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
SMILESO=C(NCC[C@H]1CCCN1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O3/c18-13(15-8-6-10-4-2-7-14-10)16-11-3-1-5-12(9-11)17(19)20/h1,3,5,9-10,14H,2,4,6-8H2,(H2,15,16,18)/t10-/m1/s1
InChIKeyMVCOTCGFDOFFKC-SNVBAGLBSA-N
MW278.31 g/mol
LogP1.86
Rot. Bonds5

About 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea

1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea (PubChem CID 104972296) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
PubChem CID104972296
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
SMILESO=C(NCC[C@H]1CCCN1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O3/c18-13(15-8-6-10-4-2-7-14-10)16-11-3-1-5-12(9-11)17(19)20/h1,3,5,9-10,14H,2,4,6-8H2,(H2,15,16,18)/t10-/m1/s1
InChIKeyMVCOTCGFDOFFKC-SNVBAGLBSA-N
XLogP1.86
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.86
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-(3-nitrophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 63628892
2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971622
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea
CID 114794048
1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea
CID 104972330
2-fluoro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971818
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894
2-[2-(3-nitrophenyl)ethyl]pyrrolidine
CID 104703830
1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea
CID 122394482
1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 95400189
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104955047
1-(3-nitrophenyl)-3-piperidin-4-ylurea
CID 43167665

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea (CID 104972296) is 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea is O=C(NCC[C@H]1CCCN1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea?
The InChIKey is MVCOTCGFDOFFKC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-13(15-8-6-10-4-2-7-14-10)16-11-3-1-5-12(9-11)17(19)20/h1,3,5,9-10,14H,2,4,6-8H2,(H2,15,16,18)/t10-/m1/s1.
What are the key properties of 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea?
1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea has a molecular weight of 278.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea is sourced from PubChem (CID 104972296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).