N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide

C11H12N4O2 — CID 119088919

IUPACN-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide
SMILESC/C(=N\C(C)c1ccc([N+](=O)[O-])cc1)NC#N
InChIInChI=1S/C11H12N4O2/c1-8(14-9(2)13-7-12)10-3-5-11(6-4-10)15(16)17/h3-6,8H,1-2H3,(H,13,14)
InChIKeyLJLZZQRXAMOMDQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.14
Rot. Bonds3

About N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide

N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide (PubChem CID 119088919) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide
PubChem CID119088919
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide
SMILESC/C(=N\C(C)c1ccc([N+](=O)[O-])cc1)NC#N
InChIInChI=1S/C11H12N4O2/c1-8(14-9(2)13-7-12)10-3-5-11(6-4-10)15(16)17/h3-6,8H,1-2H3,(H,13,14)
InChIKeyLJLZZQRXAMOMDQ-UHFFFAOYSA-N
XLogP2.14
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

bis(4-nitrophenyl)methanol
CID 12768612
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
N-[1-(4-nitrophenyl)-2-oxoethyl]acetamide
CID 174881625
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
N'-(2-methylpropyl)-N-(4-nitroanilino)ethanimidamide
CID 11994709
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
3-(4-nitrophenyl)butyl thiocyanate
CID 112717782
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide?
The IUPAC name of N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide (CID 119088919) is N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide.
What is the SMILES notation for N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide?
The canonical SMILES for N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide is C/C(=N\C(C)c1ccc([N+](=O)[O-])cc1)NC#N.
What is the InChIKey of N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide?
The InChIKey is LJLZZQRXAMOMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8(14-9(2)13-7-12)10-3-5-11(6-4-10)15(16)17/h3-6,8H,1-2H3,(H,13,14).
What are the key properties of N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide?
N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide has a molecular weight of 232.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[1-(4-nitrophenyl)ethyl]ethanimidamide is sourced from PubChem (CID 119088919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).