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

C13H17N3O4 — CID 51983154

IUPAC1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCO1
InChIInChI=1S/C13H17N3O4/c1-9(12-6-3-7-20-12)14-13(17)15-10-4-2-5-11(8-10)16(18)19/h2,4-5,8-9,12H,3,6-7H2,1H3,(H2,14,15,17)/t9-,12+/m1/s1
InChIKeyGKVKQWSHPBMUDD-SKDRFNHKSA-N
MW279.30 g/mol
LogP2.28
Rot. Bonds4

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

1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea (PubChem CID 51983154) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
PubChem CID51983154
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCO1
InChIInChI=1S/C13H17N3O4/c1-9(12-6-3-7-20-12)14-13(17)15-10-4-2-5-11(8-10)16(18)19/h2,4-5,8-9,12H,3,6-7H2,1H3,(H2,14,15,17)/t9-,12+/m1/s1
InChIKeyGKVKQWSHPBMUDD-SKDRFNHKSA-N
XLogP2.28
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95571029
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709
5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80782028
2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63724489
1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80780888
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
2-fluoro-3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103297145
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-pyridin-2-ylurea
CID 94120386

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea (CID 51983154) is 1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea is C[C@@H](NC(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCO1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The InChIKey is GKVKQWSHPBMUDD-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(12-6-3-7-20-12)14-13(17)15-10-4-2-5-11(8-10)16(18)19/h2,4-5,8-9,12H,3,6-7H2,1H3,(H2,14,15,17)/t9-,12+/m1/s1.
What are the key properties of 1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea?
1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea has a molecular weight of 279.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 51983154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).