2-nitro-3-prop-2-enylbenzene-1,4-diamine

C9H11N3O2 — CID 123223828

IUPAC2-nitro-3-prop-2-enylbenzene-1,4-diamine
SMILESC=CCc1c(N)ccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O2/c1-2-3-6-7(10)4-5-8(11)9(6)12(13)14/h2,4-5H,1,3,10-11H2
InChIKeyFLYBWYQZNSJWFJ-UHFFFAOYSA-N
MW193.21 g/mol
LogP1.49
Rot. Bonds3

About 2-nitro-3-prop-2-enylbenzene-1,4-diamine

2-nitro-3-prop-2-enylbenzene-1,4-diamine (PubChem CID 123223828) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-nitro-3-prop-2-enylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-nitro-3-prop-2-enylbenzene-1,4-diamine
PubChem CID123223828
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-nitro-3-prop-2-enylbenzene-1,4-diamine
SMILESC=CCc1c(N)ccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O2/c1-2-3-6-7(10)4-5-8(11)9(6)12(13)14/h2,4-5H,1,3,10-11H2
InChIKeyFLYBWYQZNSJWFJ-UHFFFAOYSA-N
XLogP1.49
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-prop-2-enylbenzene-1,4-diamine?
The IUPAC name of 2-nitro-3-prop-2-enylbenzene-1,4-diamine (CID 123223828) is 2-nitro-3-prop-2-enylbenzene-1,4-diamine.
What is the SMILES notation for 2-nitro-3-prop-2-enylbenzene-1,4-diamine?
The canonical SMILES for 2-nitro-3-prop-2-enylbenzene-1,4-diamine is C=CCc1c(N)ccc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-prop-2-enylbenzene-1,4-diamine?
The InChIKey is FLYBWYQZNSJWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-2-3-6-7(10)4-5-8(11)9(6)12(13)14/h2,4-5H,1,3,10-11H2.
What are the key properties of 2-nitro-3-prop-2-enylbenzene-1,4-diamine?
2-nitro-3-prop-2-enylbenzene-1,4-diamine has a molecular weight of 193.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-prop-2-enylbenzene-1,4-diamine is sourced from PubChem (CID 123223828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).