N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide

C11H11FN2O4 — CID 139999053

IUPACN-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide
SMILESO=C(NOCC1CC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O4/c12-8-3-4-9(10(5-8)14(16)17)11(15)13-18-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,13,15)
InChIKeyKHAKPHMJBOWVTI-UHFFFAOYSA-N
MW254.22 g/mol
LogP1.81
Rot. Bonds5

About N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide

N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide (PubChem CID 139999053) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide
PubChem CID139999053
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC NameN-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide
SMILESO=C(NOCC1CC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O4/c12-8-3-4-9(10(5-8)14(16)17)11(15)13-18-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,13,15)
InChIKeyKHAKPHMJBOWVTI-UHFFFAOYSA-N
XLogP1.81
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106134710
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106127301
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119601035
N-[(2S)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzamide
CID 120506353
N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide
CID 113417422
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
N-(5-amino-2-fluorophenyl)-4-fluoro-2-nitrobenzamide
CID 115736636
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
CID 107866662
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
CID 104858227
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide (CID 139999053) is N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide is O=C(NOCC1CC1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide?
The InChIKey is KHAKPHMJBOWVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c12-8-3-4-9(10(5-8)14(16)17)11(15)13-18-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,13,15).
What are the key properties of N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide?
N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide has a molecular weight of 254.22 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 139999053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).