1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine

C14H13BrN4O2 — CID 103519659

IUPAC1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine
SMILESNc1ccc2c(c1)CCC2Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN4O2/c15-11-6-17-7-13(19(20)21)14(11)18-12-4-1-8-5-9(16)2-3-10(8)12/h2-3,5-7,12H,1,4,16H2,(H,17,18)
InChIKeyFJEYKAKKCUITDI-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.43
Rot. Bonds3

About 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine

1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine (PubChem CID 103519659) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine.

Molecular Properties

Compound Name1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine
PubChem CID103519659
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine
SMILESNc1ccc2c(c1)CCC2Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN4O2/c15-11-6-17-7-13(19(20)21)14(11)18-12-4-1-8-5-9(16)2-3-10(8)12/h2-3,5-7,12H,1,4,16H2,(H,17,18)
InChIKeyFJEYKAKKCUITDI-UHFFFAOYSA-N
XLogP3.43
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine?
The IUPAC name of 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine (CID 103519659) is 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine.
What is the SMILES notation for 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine?
The canonical SMILES for 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine is Nc1ccc2c(c1)CCC2Nc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine?
The InChIKey is FJEYKAKKCUITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c15-11-6-17-7-13(19(20)21)14(11)18-12-4-1-8-5-9(16)2-3-10(8)12/h2-3,5-7,12H,1,4,16H2,(H,17,18).
What are the key properties of 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine?
1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine has a molecular weight of 349.19 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine is sourced from PubChem (CID 103519659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).