3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide

C11H11ClN2O3 — CID 115681576

IUPAC3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide
SMILESCC1(NC(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11ClN2O3/c1-11(5-6-11)13-10(15)7-3-2-4-8(12)9(7)14(16)17/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyXXKBZSFMUXRTJC-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.53
Rot. Bonds3

About 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide

3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide (PubChem CID 115681576) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide
PubChem CID115681576
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide
SMILESCC1(NC(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11ClN2O3/c1-11(5-6-11)13-10(15)7-3-2-4-8(12)9(7)14(16)17/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyXXKBZSFMUXRTJC-UHFFFAOYSA-N
XLogP2.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.53
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

3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
CID 115541090
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 79831913
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 103738044
4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
3-chloro-2-nitro-N-pyrimidin-2-ylbenzamide
CID 79829756
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440
3-chloro-N-(2-methyl-5-nitrophenyl)-2-nitrobenzamide
CID 22238135

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide (CID 115681576) is 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide is CC1(NC(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide?
The InChIKey is XXKBZSFMUXRTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-11(5-6-11)13-10(15)7-3-2-4-8(12)9(7)14(16)17/h2-4H,5-6H2,1H3,(H,13,15).
What are the key properties of 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide?
3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide has a molecular weight of 254.67 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide is sourced from PubChem (CID 115681576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).