3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile

C11H15N5O2 — CID 80914174

IUPAC3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile
SMILESCC(CC#N)N(C)c1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N5O2/c1-8(3-4-12)15(2)10-5-9(14-13)6-11(7-10)16(17)18/h5-8,14H,3,13H2,1-2H3
InChIKeyOBRRCPNFZAUUDX-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.62
Rot. Bonds5

About 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile

3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile (PubChem CID 80914174) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile.

Molecular Properties

Compound Name3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile
PubChem CID80914174
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile
SMILESCC(CC#N)N(C)c1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N5O2/c1-8(3-4-12)15(2)10-5-9(14-13)6-11(7-10)16(17)18/h5-8,14H,3,13H2,1-2H3
InChIKeyOBRRCPNFZAUUDX-UHFFFAOYSA-N
XLogP1.62
TPSA108.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 80905083
N-butan-2-yl-3-hydrazinyl-N-methyl-5-nitroaniline
CID 80894806
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
N'-(3-hydrazinyl-5-nitrophenyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 80909909
3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
CID 80811358
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
N-ethyl-3-hydrazinyl-5-nitro-N-phenylaniline
CID 80917523
3-hydrazinyl-N,N-bis(2-methoxyethyl)-5-nitroaniline
CID 80895595
3-hydrazinyl-5-nitro-N-propan-2-ylaniline
CID 80932452
2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 63228520
2-(N-ethyl-3-hydrazinyl-5-nitroanilino)-N-methylacetamide
CID 80896043
N-(cyclopentylmethyl)-3-hydrazinyl-N-methyl-5-nitroaniline
CID 80910026

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile?
The IUPAC name of 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile (CID 80914174) is 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile.
What is the SMILES notation for 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile?
The canonical SMILES for 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile is CC(CC#N)N(C)c1cc(NN)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile?
The InChIKey is OBRRCPNFZAUUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-8(3-4-12)15(2)10-5-9(14-13)6-11(7-10)16(17)18/h5-8,14H,3,13H2,1-2H3.
What are the key properties of 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile?
3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile has a molecular weight of 249.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile is sourced from PubChem (CID 80914174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).