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

C16H13ClN4O3 — CID 134013347

IUPAC2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN4O3/c17-15-9-13(21(23)24)4-5-14(15)16(22)20(8-2-6-18)11-12-3-1-7-19-10-12/h1,3-5,7,9-10H,2,8,11H2
InChIKeyIDWYFUBSRNLQCU-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.20
Rot. Bonds6

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

2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 134013347) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID134013347
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN4O3/c17-15-9-13(21(23)24)4-5-14(15)16(22)20(8-2-6-18)11-12-3-1-7-19-10-12/h1,3-5,7,9-10H,2,8,11H2
InChIKeyIDWYFUBSRNLQCU-UHFFFAOYSA-N
XLogP3.20
TPSA100.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.20
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

2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3275127
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
CID 60584220
3-chloro-N-(2-hydroxyethyl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 75435792
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 2377960

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 134013347) is 2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide is N#CCCN(Cc1cccnc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is IDWYFUBSRNLQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-15-9-13(21(23)24)4-5-14(15)16(22)20(8-2-6-18)11-12-3-1-7-19-10-12/h1,3-5,7,9-10H,2,8,11H2.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide?
2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 344.76 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 134013347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).