2-[(4-nitronaphthalen-1-yl)amino]acetonitrile

C12H9N3O2 — CID 71520448

IUPAC2-[(4-nitronaphthalen-1-yl)amino]acetonitrile
SMILESN#CCNc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C12H9N3O2/c13-7-8-14-11-5-6-12(15(16)17)10-4-2-1-3-9(10)11/h1-6,14H,8H2
InChIKeyBHLHUYBIRVLIFK-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.68
Rot. Bonds3

About 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile

2-[(4-nitronaphthalen-1-yl)amino]acetonitrile (PubChem CID 71520448) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(4-nitronaphthalen-1-yl)amino]acetonitrile
PubChem CID71520448
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-[(4-nitronaphthalen-1-yl)amino]acetonitrile
SMILESN#CCNc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C12H9N3O2/c13-7-8-14-11-5-6-12(15(16)17)10-4-2-1-3-9(10)11/h1-6,14H,8H2
InChIKeyBHLHUYBIRVLIFK-UHFFFAOYSA-N
XLogP2.68
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-Naphthyl)ethylenediamine
CID 15107
N-Ethyl-1-naphthalenamine
CID 67043
4-Nitro-1-naphthylamine
CID 13057
5-Nitroindoline
CID 36219
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
2-[(Cyanomethyl)amino]-5-nitrobenzonitrile
CID 2811094
Pyrrolidine, 1-(4-nitro-1-naphthalenyl)-
CID 4430623
1-Naphthalenamine, 5-nitro-
CID 76759
N-Ethyl-2-methyl-4-nitroaniline
CID 643521
N-benzyl-4-nitroaniline
CID 84342
AG-690/11820303
CID 2850828
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile?
The IUPAC name of 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile (CID 71520448) is 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile.
What is the SMILES notation for 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile?
The canonical SMILES for 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile is N#CCNc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile?
The InChIKey is BHLHUYBIRVLIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-7-8-14-11-5-6-12(15(16)17)10-4-2-1-3-9(10)11/h1-6,14H,8H2.
What are the key properties of 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile?
2-[(4-nitronaphthalen-1-yl)amino]acetonitrile has a molecular weight of 227.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitronaphthalen-1-yl)amino]acetonitrile is sourced from PubChem (CID 71520448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).