4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine

C9H9N3O2 — CID 106749229

IUPAC4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
SMILESC#CCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H9N3O2/c1-2-5-11-7-3-4-9(12(13)14)8(10)6-7/h1,3-4,6,11H,5,10H2
InChIKeyTYSOMJNUNYYGOY-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.22
Rot. Bonds3

About 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine

4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine (PubChem CID 106749229) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
PubChem CID106749229
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
SMILESC#CCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H9N3O2/c1-2-5-11-7-3-4-9(12(13)14)8(10)6-7/h1,3-4,6,11H,5,10H2
InChIKeyTYSOMJNUNYYGOY-UHFFFAOYSA-N
XLogP1.22
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.22
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

1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
4-bromo-3-nitro-N-prop-2-ynylaniline
CID 79767607
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
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

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine?
The IUPAC name of 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine (CID 106749229) is 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine.
What is the SMILES notation for 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine?
The canonical SMILES for 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine is C#CCNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine?
The InChIKey is TYSOMJNUNYYGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-5-11-7-3-4-9(12(13)14)8(10)6-7/h1,3-4,6,11H,5,10H2.
What are the key properties of 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine?
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine has a molecular weight of 191.19 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine is sourced from PubChem (CID 106749229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).