2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine

C13H14N4O2 — CID 80782253

IUPAC2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C13H14N4O2/c1-9(11-6-2-3-8-15-11)16-12-7-4-5-10(14)13(12)17(18)19/h2-9,16H,14H2,1H3
InChIKeyZTYSTECNWMOASK-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.75
Rot. Bonds4

About 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine

2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine (PubChem CID 80782253) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine
PubChem CID80782253
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C13H14N4O2/c1-9(11-6-2-3-8-15-11)16-12-7-4-5-10(14)13(12)17(18)19/h2-9,16H,14H2,1H3
InChIKeyZTYSTECNWMOASK-UHFFFAOYSA-N
XLogP2.75
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80843953
3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80802207
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
4-methyl-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
CID 43524351
6-nitro-N-(1-pyridin-2-ylethyl)pyridin-3-amine
CID 60631531
2,3-dimethyl-N-(1-pyridin-2-ylethyl)aniline
CID 43196433
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66102193
2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
CID 40714525
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
CID 43524369

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine?
The IUPAC name of 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine (CID 80782253) is 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine is CC(Nc1cccc(N)c1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine?
The InChIKey is ZTYSTECNWMOASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9(11-6-2-3-8-15-11)16-12-7-4-5-10(14)13(12)17(18)19/h2-9,16H,14H2,1H3.
What are the key properties of 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine?
2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine has a molecular weight of 258.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 80782253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).