3-nitro-4-(prop-2-ynylamino)benzonitrile

C10H7N3O2 — CID 60651583

IUPAC3-nitro-4-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N3O2/c1-2-5-12-9-4-3-8(7-11)6-10(9)13(14)15/h1,3-4,6,12H,5H2
InChIKeyABBQNTYKIISRHU-UHFFFAOYSA-N
MW201.18 g/mol
LogP1.51
Rot. Bonds3

About 3-nitro-4-(prop-2-ynylamino)benzonitrile

3-nitro-4-(prop-2-ynylamino)benzonitrile (PubChem CID 60651583) has the molecular formula C10H7N3O2 and a molecular weight of 201.18 g/mol. Its IUPAC name is 3-nitro-4-(prop-2-ynylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(prop-2-ynylamino)benzonitrile
PubChem CID60651583
Molecular FormulaC10H7N3O2
Molecular Weight201.18 g/mol
Exact Mass201.05
IUPAC Name3-nitro-4-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N3O2/c1-2-5-12-9-4-3-8(7-11)6-10(9)13(14)15/h1,3-4,6,12H,5H2
InChIKeyABBQNTYKIISRHU-UHFFFAOYSA-N
XLogP1.51
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile
CID 133472159
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(prop-2-ynylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(prop-2-ynylamino)benzonitrile (CID 60651583) is 3-nitro-4-(prop-2-ynylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(prop-2-ynylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(prop-2-ynylamino)benzonitrile is C#CCNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(prop-2-ynylamino)benzonitrile?
The InChIKey is ABBQNTYKIISRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c1-2-5-12-9-4-3-8(7-11)6-10(9)13(14)15/h1,3-4,6,12H,5H2.
What are the key properties of 3-nitro-4-(prop-2-ynylamino)benzonitrile?
3-nitro-4-(prop-2-ynylamino)benzonitrile has a molecular weight of 201.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(prop-2-ynylamino)benzonitrile is sourced from PubChem (CID 60651583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).