N,N-bis(2-cyanoethyl)-3-nitrobenzamide

C13H12N4O3 — CID 2205161

IUPACN,N-bis(2-cyanoethyl)-3-nitrobenzamide
SMILESN#CCCN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3/c14-6-2-8-16(9-3-7-15)13(18)11-4-1-5-12(10-11)17(19)20/h1,4-5,10H,2-3,8-9H2
InChIKeyZFKMYJTXAFZOJX-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.86
Rot. Bonds6

About N,N-bis(2-cyanoethyl)-3-nitrobenzamide

N,N-bis(2-cyanoethyl)-3-nitrobenzamide (PubChem CID 2205161) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-3-nitrobenzamide
PubChem CID2205161
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC NameN,N-bis(2-cyanoethyl)-3-nitrobenzamide
SMILESN#CCCN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3/c14-6-2-8-16(9-3-7-15)13(18)11-4-1-5-12(10-11)17(19)20/h1,4-5,10H,2-3,8-9H2
InChIKeyZFKMYJTXAFZOJX-UHFFFAOYSA-N
XLogP1.86
TPSA111.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.86
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-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55316659
3-[ethyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62035133
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide
CID 32698814
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-3-nitrobenzamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-3-nitrobenzamide (CID 2205161) is N,N-bis(2-cyanoethyl)-3-nitrobenzamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-3-nitrobenzamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-3-nitrobenzamide is N#CCCN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-3-nitrobenzamide?
The InChIKey is ZFKMYJTXAFZOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c14-6-2-8-16(9-3-7-15)13(18)11-4-1-5-12(10-11)17(19)20/h1,4-5,10H,2-3,8-9H2.
What are the key properties of N,N-bis(2-cyanoethyl)-3-nitrobenzamide?
N,N-bis(2-cyanoethyl)-3-nitrobenzamide has a molecular weight of 272.26 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-3-nitrobenzamide is sourced from PubChem (CID 2205161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).