1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine

C10H11N3O2 — CID 106749572

IUPAC1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
SMILESCC#CCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H11N3O2/c1-2-3-6-12-8-4-5-10(13(14)15)9(11)7-8/h4-5,7,12H,6,11H2,1H3
InChIKeySRIGSBYTRFREBA-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.61
Rot. Bonds3

About 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine

1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine (PubChem CID 106749572) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
PubChem CID106749572
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
SMILESCC#CCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H11N3O2/c1-2-3-6-12-8-4-5-10(13(14)15)9(11)7-8/h4-5,7,12H,6,11H2,1H3
InChIKeySRIGSBYTRFREBA-UHFFFAOYSA-N
XLogP1.61
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
N-(3-amino-4-nitrophenyl)-3-oxobutanamide
CID 58722529
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106148897
1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 106749396
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520

Frequently Asked Questions

What is the IUPAC name of 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine (CID 106749572) is 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine is CC#CCNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine?
The InChIKey is SRIGSBYTRFREBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-3-6-12-8-4-5-10(13(14)15)9(11)7-8/h4-5,7,12H,6,11H2,1H3.
What are the key properties of 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine?
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine has a molecular weight of 205.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).