5-amino-4-(methylamino)naphthalene-1-carbonitrile

C12H11N3 — CID 123962869

IUPAC5-amino-4-(methylamino)naphthalene-1-carbonitrile
SMILESCNc1ccc(C#N)c2cccc(N)c12
InChIInChI=1S/C12H11N3/c1-15-11-6-5-8(7-13)9-3-2-4-10(14)12(9)11/h2-6,15H,14H2,1H3
InChIKeyIVEZQEOIZQVWBT-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.34
Rot. Bonds1

About 5-amino-4-(methylamino)naphthalene-1-carbonitrile

5-amino-4-(methylamino)naphthalene-1-carbonitrile (PubChem CID 123962869) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-amino-4-(methylamino)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(methylamino)naphthalene-1-carbonitrile
PubChem CID123962869
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name5-amino-4-(methylamino)naphthalene-1-carbonitrile
SMILESCNc1ccc(C#N)c2cccc(N)c12
InChIInChI=1S/C12H11N3/c1-15-11-6-5-8(7-13)9-3-2-4-10(14)12(9)11/h2-6,15H,14H2,1H3
InChIKeyIVEZQEOIZQVWBT-UHFFFAOYSA-N
XLogP2.34
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,4-diamino-2-methoxybenzonitrile
CID 67059560
6-aminopyrene-1-carbonitrile
CID 23131487
acenaphthylene-1,2,5-tricarbonitrile
CID 13062652
3,4-dimethyl-6-(methylamino)perylene-1-carbonitrile
CID 143900645
9-aminodibenzothiophene-1-carbonitrile
CID 146518080
4-amino-2-bromo-5-(methylamino)benzonitrile
CID 66685238
2-(methylamino)naphthalene-1-carbonitrile
CID 12758537
1-(methylamino)naphthalene-2-carbonitrile
CID 134243586
3-amino-2-hydrazinylbenzonitrile
CID 119009873
carbamoylurea;perylene-3-carbonitrile
CID 87962233
2-aminobenzonitrile;hydroiodide
CID 68879264
ethane;2-N-methylbenzene-1,2-diamine
CID 91146948

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(methylamino)naphthalene-1-carbonitrile?
The IUPAC name of 5-amino-4-(methylamino)naphthalene-1-carbonitrile (CID 123962869) is 5-amino-4-(methylamino)naphthalene-1-carbonitrile.
What is the SMILES notation for 5-amino-4-(methylamino)naphthalene-1-carbonitrile?
The canonical SMILES for 5-amino-4-(methylamino)naphthalene-1-carbonitrile is CNc1ccc(C#N)c2cccc(N)c12.
What is the InChIKey of 5-amino-4-(methylamino)naphthalene-1-carbonitrile?
The InChIKey is IVEZQEOIZQVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-15-11-6-5-8(7-13)9-3-2-4-10(14)12(9)11/h2-6,15H,14H2,1H3.
What are the key properties of 5-amino-4-(methylamino)naphthalene-1-carbonitrile?
5-amino-4-(methylamino)naphthalene-1-carbonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(methylamino)naphthalene-1-carbonitrile is sourced from PubChem (CID 123962869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).