3-nitro-4-(pent-3-ynylamino)benzonitrile

C12H11N3O2 — CID 115978097

IUPAC3-nitro-4-(pent-3-ynylamino)benzonitrile
SMILESCC#CCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2/c1-2-3-4-7-14-11-6-5-10(9-13)8-12(11)15(16)17/h5-6,8,14H,4,7H2,1H3
InChIKeyWFDQKKCAQXRKBV-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.29
Rot. Bonds4

About 3-nitro-4-(pent-3-ynylamino)benzonitrile

3-nitro-4-(pent-3-ynylamino)benzonitrile (PubChem CID 115978097) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-nitro-4-(pent-3-ynylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(pent-3-ynylamino)benzonitrile
PubChem CID115978097
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-nitro-4-(pent-3-ynylamino)benzonitrile
SMILESCC#CCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2/c1-2-3-4-7-14-11-6-5-10(9-13)8-12(11)15(16)17/h5-6,8,14H,4,7H2,1H3
InChIKeyWFDQKKCAQXRKBV-UHFFFAOYSA-N
XLogP2.29
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-nitro-4-(pent-3-ynylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
CID 115978092
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
5-bromo-2-nitro-N-pent-3-ynylaniline
CID 116644467
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(pent-3-ynylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(pent-3-ynylamino)benzonitrile (CID 115978097) is 3-nitro-4-(pent-3-ynylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(pent-3-ynylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(pent-3-ynylamino)benzonitrile is CC#CCCNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(pent-3-ynylamino)benzonitrile?
The InChIKey is WFDQKKCAQXRKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-3-4-7-14-11-6-5-10(9-13)8-12(11)15(16)17/h5-6,8,14H,4,7H2,1H3.
What are the key properties of 3-nitro-4-(pent-3-ynylamino)benzonitrile?
3-nitro-4-(pent-3-ynylamino)benzonitrile has a molecular weight of 229.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(pent-3-ynylamino)benzonitrile is sourced from PubChem (CID 115978097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).