5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide

C14H17ClN2O4 — CID 103804720

IUPAC5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
SMILESCOCCC1(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17ClN2O4/c1-21-7-6-14(4-5-14)9-16-13(18)11-8-10(15)2-3-12(11)17(19)20/h2-3,8H,4-7,9H2,1H3,(H,16,18)
InChIKeySKBWHJYURHCODK-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.79
Rot. Bonds7

About 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide

5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide (PubChem CID 103804720) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
PubChem CID103804720
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
SMILESCOCCC1(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17ClN2O4/c1-21-7-6-14(4-5-14)9-16-13(18)11-8-10(15)2-3-12(11)17(19)20/h2-3,8H,4-7,9H2,1H3,(H,16,18)
InChIKeySKBWHJYURHCODK-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.79
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

5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
CID 103753259
4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 114758174
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
3-hydroxy-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801674
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
CID 119404114
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride
CID 120887351
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 42266014
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-(1-methylcyclohexyl)-2-nitrobenzamide
CID 61216845

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide (CID 103804720) is 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide is COCCC1(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide?
The InChIKey is SKBWHJYURHCODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-21-7-6-14(4-5-14)9-16-13(18)11-8-10(15)2-3-12(11)17(19)20/h2-3,8H,4-7,9H2,1H3,(H,16,18).
What are the key properties of 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide?
5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide has a molecular weight of 312.75 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 103804720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).