1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine

C12H12N2O2 — CID 87969539

IUPAC1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine
SMILESC#CCNC1([N+](=O)[O-])CCc2ccccc21
InChIInChI=1S/C12H12N2O2/c1-2-9-13-12(14(15)16)8-7-10-5-3-4-6-11(10)12/h1,3-6,13H,7-9H2
InChIKeyKCLQUXNWTYHFEA-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.29
Rot. Bonds3

About 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine

1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine (PubChem CID 87969539) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine.

Molecular Properties

Compound Name1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine
PubChem CID87969539
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine
SMILESC#CCNC1([N+](=O)[O-])CCc2ccccc21
InChIInChI=1S/C12H12N2O2/c1-2-9-13-12(14(15)16)8-7-10-5-3-4-6-11(10)12/h1,3-6,13H,7-9H2
InChIKeyKCLQUXNWTYHFEA-UHFFFAOYSA-N
XLogP1.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine?
The IUPAC name of 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine (CID 87969539) is 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine.
What is the SMILES notation for 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine?
The canonical SMILES for 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine is C#CCNC1([N+](=O)[O-])CCc2ccccc21.
What is the InChIKey of 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine?
The InChIKey is KCLQUXNWTYHFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-9-13-12(14(15)16)8-7-10-5-3-4-6-11(10)12/h1,3-6,13H,7-9H2.
What are the key properties of 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine?
1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine has a molecular weight of 216.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-N-prop-2-ynyl-2,3-dihydroinden-1-amine is sourced from PubChem (CID 87969539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).