N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide

C14H14N4O4 — CID 32698814

IUPACN,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide
SMILESN#CCCN(CCC#N)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O4/c15-6-2-8-17(9-3-7-16)14(19)11-22-13-5-1-4-12(10-13)18(20)21/h1,4-5,10H,2-3,8-9,11H2
InChIKeyVGOOKROUIZKSBU-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.63
Rot. Bonds8

About N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide

N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide (PubChem CID 32698814) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide
PubChem CID32698814
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC NameN,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide
SMILESN#CCCN(CCC#N)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O4/c15-6-2-8-17(9-3-7-16)14(19)11-22-13-5-1-4-12(10-13)18(20)21/h1,4-5,10H,2-3,8-9,11H2
InChIKeyVGOOKROUIZKSBU-UHFFFAOYSA-N
XLogP1.63
TPSA120.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,N-bis(2-cyanoethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880497
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55316659
2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid
CID 119188944
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide
CID 38930573
2-[ethyl-[2-(3-nitrophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 32711134
N-methyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586850
N,N-bis(2-cyanoethyl)-2-(2,6-dimethylphenoxy)acetamide
CID 51142804
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide (CID 32698814) is N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide is N#CCCN(CCC#N)C(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide?
The InChIKey is VGOOKROUIZKSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c15-6-2-8-17(9-3-7-16)14(19)11-22-13-5-1-4-12(10-13)18(20)21/h1,4-5,10H,2-3,8-9,11H2.
What are the key properties of N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide?
N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide has a molecular weight of 302.29 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 32698814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).