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

C14H10N4O2 — CID 71520449

IUPAC2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H10N4O2/c15-7-9-17(10-8-16)13-5-6-14(18(19)20)12-4-2-1-3-11(12)13/h1-6H,9-10H2
InChIKeyBDNPVNGTJNKONP-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.60
Rot. Bonds4

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

2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile (PubChem CID 71520449) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile
PubChem CID71520449
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H10N4O2/c15-7-9-17(10-8-16)13-5-6-14(18(19)20)12-4-2-1-3-11(12)13/h1-6H,9-10H2
InChIKeyBDNPVNGTJNKONP-UHFFFAOYSA-N
XLogP2.60
TPSA93.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile (CID 71520449) is 2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile is N#CCN(CC#N)c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile?
The InChIKey is BDNPVNGTJNKONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c15-7-9-17(10-8-16)13-5-6-14(18(19)20)12-4-2-1-3-11(12)13/h1-6H,9-10H2.
What are the key properties of 2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile?
2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile has a molecular weight of 266.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-(4-nitronaphthalen-1-yl)amino]acetonitrile is sourced from PubChem (CID 71520449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).