3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide

C15H16ClN3O4 — CID 75524254

IUPAC3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide
SMILESN#CCCN(CC1CCOC1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H16ClN3O4/c16-13-8-12(2-3-14(13)19(21)22)15(20)18(6-1-5-17)9-11-4-7-23-10-11/h2-3,8,11H,1,4,6-7,9-10H2
InChIKeyRAAPMWJDRREWRH-UHFFFAOYSA-N
MW337.76 g/mol
LogP2.64
Rot. Bonds6

About 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide

3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide (PubChem CID 75524254) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide
PubChem CID75524254
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide
SMILESN#CCCN(CC1CCOC1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H16ClN3O4/c16-13-8-12(2-3-14(13)19(21)22)15(20)18(6-1-5-17)9-11-4-7-23-10-11/h2-3,8,11H,1,4,6-7,9-10H2
InChIKeyRAAPMWJDRREWRH-UHFFFAOYSA-N
XLogP2.64
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.64
H-Bond Donors ≤ 50
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

N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94797422
N-cyclopropyl-3-methyl-4-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 47922463
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
CID 103725271
N-(cyclopropylmethyl)-3-(methylamino)-4-nitro-N-propylbenzamide
CID 62682299
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60699382

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide?
The IUPAC name of 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide (CID 75524254) is 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide is N#CCCN(CC1CCOC1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide?
The InChIKey is RAAPMWJDRREWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c16-13-8-12(2-3-14(13)19(21)22)15(20)18(6-1-5-17)9-11-4-7-23-10-11/h2-3,8,11H,1,4,6-7,9-10H2.
What are the key properties of 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide?
3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide has a molecular weight of 337.76 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide is sourced from PubChem (CID 75524254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).