4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide

C12H13FN2O3 — CID 103722148

IUPAC4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
SMILESCC1(CNC(=O)c2ccc(F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H13FN2O3/c1-12(4-5-12)7-14-11(16)8-2-3-9(13)10(6-8)15(17)18/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyPDLDSXOJGCFZHK-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.26
Rot. Bonds4

About 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide

4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide (PubChem CID 103722148) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
PubChem CID103722148
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
SMILESCC1(CNC(=O)c2ccc(F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H13FN2O3/c1-12(4-5-12)7-14-11(16)8-2-3-9(13)10(6-8)15(17)18/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyPDLDSXOJGCFZHK-UHFFFAOYSA-N
XLogP2.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114756205
4-chloro-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 103738127
3-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-3-nitrobenzamide
CID 62517569

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide (CID 103722148) is 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide is CC1(CNC(=O)c2ccc(F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide?
The InChIKey is PDLDSXOJGCFZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-12(4-5-12)7-14-11(16)8-2-3-9(13)10(6-8)15(17)18/h2-3,6H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide?
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide has a molecular weight of 252.24 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 103722148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).