4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine

C11H13N3O2S — CID 106426082

IUPAC4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
SMILESC#CCSCCNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H13N3O2S/c1-2-6-17-7-5-13-11-4-3-9(14(15)16)8-10(11)12/h1,3-4,8,13H,5-7,12H2
InChIKeyOERZDPJUGMOQLN-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.96
Rot. Bonds6

About 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine

4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine (PubChem CID 106426082) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
PubChem CID106426082
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
SMILESC#CCSCCNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H13N3O2S/c1-2-6-17-7-5-13-11-4-3-9(14(15)16)8-10(11)12/h1,3-4,8,13H,5-7,12H2
InChIKeyOERZDPJUGMOQLN-UHFFFAOYSA-N
XLogP1.96
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine 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-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426139
4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426090
2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426214
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 107302333
2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
CID 106426181
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 106430576
2-hydrazinyl-5-nitroaniline
CID 130769325
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
The IUPAC name of 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine (CID 106426082) is 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine is C#CCSCCNc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
The InChIKey is OERZDPJUGMOQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-6-17-7-5-13-11-4-3-9(14(15)16)8-10(11)12/h1,3-4,8,13H,5-7,12H2.
What are the key properties of 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine has a molecular weight of 251.31 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine is sourced from PubChem (CID 106426082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).