4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine

C11H13N3O2 — CID 106749601

IUPAC4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
SMILESC#CCC(C)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H13N3O2/c1-3-4-8(2)13-9-5-6-11(14(15)16)10(12)7-9/h1,5-8,13H,4,12H2,2H3
InChIKeyIZFFEDHDOFLSPL-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.00
Rot. Bonds4

About 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine

4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine (PubChem CID 106749601) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
PubChem CID106749601
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
SMILESC#CCC(C)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H13N3O2/c1-3-4-8(2)13-9-5-6-11(14(15)16)10(12)7-9/h1,5-8,13H,4,12H2,2H3
InChIKeyIZFFEDHDOFLSPL-UHFFFAOYSA-N
XLogP2.00
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.00
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

3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile
CID 113477513
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine
CID 106749198
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749964

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine?
The IUPAC name of 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine (CID 106749601) is 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine?
The canonical SMILES for 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine is C#CCC(C)Nc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine?
The InChIKey is IZFFEDHDOFLSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-4-8(2)13-9-5-6-11(14(15)16)10(12)7-9/h1,5-8,13H,4,12H2,2H3.
What are the key properties of 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine?
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine has a molecular weight of 219.24 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 106749601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).