1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea

C13H15F2N3O5 — CID 94156226

IUPAC1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)Nc1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C13H15F2N3O5/c14-12(15)23-11-4-3-8(18(20)21)6-10(11)17-13(19)16-7-9-2-1-5-22-9/h3-4,6,9,12H,1-2,5,7H2,(H2,16,17,19)/t9-/m1/s1
InChIKeyIQKHZKURFNIBLZ-SECBINFHSA-N
MW331.28 g/mol
LogP2.50
Rot. Bonds6

About 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea

1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 94156226) has the molecular formula C13H15F2N3O5 and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID94156226
Molecular FormulaC13H15F2N3O5
Molecular Weight331.28 g/mol
Exact Mass331.10
IUPAC Name1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1CCCO1)Nc1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C13H15F2N3O5/c14-12(15)23-11-4-3-8(18(20)21)6-10(11)17-13(19)16-7-9-2-1-5-22-9/h3-4,6,9,12H,1-2,5,7H2,(H2,16,17,19)/t9-/m1/s1
InChIKeyIQKHZKURFNIBLZ-SECBINFHSA-N
XLogP2.50
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 75451511
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
CID 8684649
2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4780067
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992
(2S)-2-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 894829
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839420
N'-(4-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7323851
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
4-(2-chloro-4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1303423
5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide
CID 55524469
(2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 98449581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (CID 94156226) is 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is O=C(NC[C@H]1CCCO1)Nc1cc([N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is IQKHZKURFNIBLZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H15F2N3O5/c14-12(15)23-11-4-3-8(18(20)21)6-10(11)17-13(19)16-7-9-2-1-5-22-9/h3-4,6,9,12H,1-2,5,7H2,(H2,16,17,19)/t9-/m1/s1.
What are the key properties of 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 331.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 94156226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).