5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide

C12H14FN3O4 — CID 133380679

IUPAC5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
SMILESNC(=O)C1CCC(CNc2ccc(F)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H14FN3O4/c13-7-1-3-9(10(5-7)16(18)19)15-6-8-2-4-11(20-8)12(14)17/h1,3,5,8,11,15H,2,4,6H2,(H2,14,17)
InChIKeyBMCYCTFMCMBVSO-UHFFFAOYSA-N
MW283.26 g/mol
LogP1.18
Rot. Bonds5

About 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide

5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide (PubChem CID 133380679) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
PubChem CID133380679
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
SMILESNC(=O)C1CCC(CNc2ccc(F)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H14FN3O4/c13-7-1-3-9(10(5-7)16(18)19)15-6-8-2-4-11(20-8)12(14)17/h1,3,5,8,11,15H,2,4,6H2,(H2,14,17)
InChIKeyBMCYCTFMCMBVSO-UHFFFAOYSA-N
XLogP1.18
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.18
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

5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380696
5-[(3,5-difluoro-2-nitroanilino)methyl]oxolane-2-carboxylic acid
CID 115507487
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
(2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide
CID 97014333
methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate
CID 172582104
(4-fluoro-2-nitrophenyl)urea
CID 69476086
4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide
CID 167876993
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759
N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115685340
(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784571
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide?
The IUPAC name of 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide (CID 133380679) is 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide.
What is the SMILES notation for 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide?
The canonical SMILES for 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide is NC(=O)C1CCC(CNc2ccc(F)cc2[N+](=O)[O-])O1.
What is the InChIKey of 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide?
The InChIKey is BMCYCTFMCMBVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c13-7-1-3-9(10(5-7)16(18)19)15-6-8-2-4-11(20-8)12(14)17/h1,3,5,8,11,15H,2,4,6H2,(H2,14,17).
What are the key properties of 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide?
5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide has a molecular weight of 283.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 133380679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).