3-(3-amino-N-methyl-5-nitroanilino)propanenitrile

C10H12N4O2 — CID 80754307

IUPAC3-(3-amino-N-methyl-5-nitroanilino)propanenitrile
SMILESCN(CCC#N)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O2/c1-13(4-2-3-11)9-5-8(12)6-10(7-9)14(15)16/h5-7H,2,4,12H2,1H3
InChIKeyQVSJNFWOCFAZDY-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.53
Rot. Bonds4

About 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile

3-(3-amino-N-methyl-5-nitroanilino)propanenitrile (PubChem CID 80754307) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile.

Molecular Properties

Compound Name3-(3-amino-N-methyl-5-nitroanilino)propanenitrile
PubChem CID80754307
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-(3-amino-N-methyl-5-nitroanilino)propanenitrile
SMILESCN(CCC#N)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N4O2/c1-13(4-2-3-11)9-5-8(12)6-10(7-9)14(15)16/h5-7H,2,4,12H2,1H3
InChIKeyQVSJNFWOCFAZDY-UHFFFAOYSA-N
XLogP1.53
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(3-amino-5-methoxy-N-methylanilino)propanenitrile
CID 80726034
3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80794592
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine
CID 82943266
3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
CID 80811358
2-[2-cyanoethyl(methyl)amino]-6-nitroquinoline-4-carbonitrile
CID 133381634
N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
CID 113227352
3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile
CID 80752009
3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80820379
3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80817376
3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80782218
N'-(3-hydrazinyl-5-nitrophenyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 80909909

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile?
The IUPAC name of 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile (CID 80754307) is 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile.
What is the SMILES notation for 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile?
The canonical SMILES for 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile is CN(CCC#N)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile?
The InChIKey is QVSJNFWOCFAZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-13(4-2-3-11)9-5-8(12)6-10(7-9)14(15)16/h5-7H,2,4,12H2,1H3.
What are the key properties of 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile?
3-(3-amino-N-methyl-5-nitroanilino)propanenitrile has a molecular weight of 220.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-N-methyl-5-nitroanilino)propanenitrile is sourced from PubChem (CID 80754307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).