3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine

C16H13N3O2 — CID 80768929

IUPAC3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine
SMILESNc1cc(Nc2cccc3ccccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O2/c17-12-8-13(10-14(9-12)19(20)21)18-16-7-3-5-11-4-1-2-6-15(11)16/h1-10,18H,17H2
InChIKeyNAUPAEQXIMOLIK-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.07
Rot. Bonds3

About 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine

3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine (PubChem CID 80768929) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine
PubChem CID80768929
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine
SMILESNc1cc(Nc2cccc3ccccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O2/c17-12-8-13(10-14(9-12)19(20)21)18-16-7-3-5-11-4-1-2-6-15(11)16/h1-10,18H,17H2
InChIKeyNAUPAEQXIMOLIK-UHFFFAOYSA-N
XLogP4.07
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine (CID 80768929) is 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine is Nc1cc(Nc2cccc3ccccc23)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine?
The InChIKey is NAUPAEQXIMOLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-12-8-13(10-14(9-12)19(20)21)18-16-7-3-5-11-4-1-2-6-15(11)16/h1-10,18H,17H2.
What are the key properties of 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine?
3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine has a molecular weight of 279.30 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-naphthalen-1-yl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80768929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).