2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile

C12H11N3O2 — CID 113477513

IUPAC2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile
SMILESC#CCC(C)Nc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2/c1-3-4-9(2)14-11-6-5-10(8-13)12(7-11)15(16)17/h1,5-7,9,14H,4H2,2H3
InChIKeyWOTFMSYSQPSOCA-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.29
Rot. Bonds4

About 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile

2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile (PubChem CID 113477513) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile
PubChem CID113477513
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile
SMILESC#CCC(C)Nc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2/c1-3-4-9(2)14-11-6-5-10(8-13)12(7-11)15(16)17/h1,5-7,9,14H,4H2,2H3
InChIKeyWOTFMSYSQPSOCA-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': '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-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
4-(2-hydroxypentylamino)-2-nitrobenzonitrile
CID 113495881
5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
CID 75523686
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile
CID 107153174

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile?
The IUPAC name of 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile (CID 113477513) is 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile.
What is the SMILES notation for 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile?
The canonical SMILES for 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile is C#CCC(C)Nc1ccc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile?
The InChIKey is WOTFMSYSQPSOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-3-4-9(2)14-11-6-5-10(8-13)12(7-11)15(16)17/h1,5-7,9,14H,4H2,2H3.
What are the key properties of 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile?
2-nitro-4-(pent-4-yn-2-ylamino)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 2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile is sourced from PubChem (CID 113477513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).