2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine

C16H17N3O2 — CID 80797856

IUPAC2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine
SMILESNc1cccc(NC2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c17-14-6-3-7-15(16(14)19(20)21)18-13-9-8-11-4-1-2-5-12(11)10-13/h1-7,13,18H,8-10,17H2
InChIKeyKINIKIYSZYRDHH-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.15
Rot. Bonds3

About 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine

2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine (PubChem CID 80797856) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine
PubChem CID80797856
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine
SMILESNc1cccc(NC2CCc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c17-14-6-3-7-15(16(14)19(20)21)18-13-9-8-11-4-1-2-5-12(11)10-13/h1-7,13,18H,8-10,17H2
InChIKeyKINIKIYSZYRDHH-UHFFFAOYSA-N
XLogP3.15
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.15
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 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine?
The IUPAC name of 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine (CID 80797856) is 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine?
The canonical SMILES for 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine is Nc1cccc(NC2CCc3ccccc3C2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine?
The InChIKey is KINIKIYSZYRDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-14-6-3-7-15(16(14)19(20)21)18-13-9-8-11-4-1-2-5-12(11)10-13/h1-7,13,18H,8-10,17H2.
What are the key properties of 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine?
2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine has a molecular weight of 283.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 80797856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).