5-bromo-N-hex-5-ynyl-2-nitroaniline

C12H13BrN2O2 — CID 103780127

IUPAC5-bromo-N-hex-5-ynyl-2-nitroaniline
SMILESC#CCCCCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O2/c1-2-3-4-5-8-14-11-9-10(13)6-7-12(11)15(16)17/h1,6-7,9,14H,3-5,8H2
InChIKeyIFDJGFYQSLAQSP-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.57
Rot. Bonds6

About 5-bromo-N-hex-5-ynyl-2-nitroaniline

5-bromo-N-hex-5-ynyl-2-nitroaniline (PubChem CID 103780127) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 5-bromo-N-hex-5-ynyl-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-hex-5-ynyl-2-nitroaniline
PubChem CID103780127
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name5-bromo-N-hex-5-ynyl-2-nitroaniline
SMILESC#CCCCCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O2/c1-2-3-4-5-8-14-11-9-10(13)6-7-12(11)15(16)17/h1,6-7,9,14H,3-5,8H2
InChIKeyIFDJGFYQSLAQSP-UHFFFAOYSA-N
XLogP3.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

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5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
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CID 65341443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-hex-5-ynyl-2-nitroaniline?
The IUPAC name of 5-bromo-N-hex-5-ynyl-2-nitroaniline (CID 103780127) is 5-bromo-N-hex-5-ynyl-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-hex-5-ynyl-2-nitroaniline?
The canonical SMILES for 5-bromo-N-hex-5-ynyl-2-nitroaniline is C#CCCCCNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-hex-5-ynyl-2-nitroaniline?
The InChIKey is IFDJGFYQSLAQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-3-4-5-8-14-11-9-10(13)6-7-12(11)15(16)17/h1,6-7,9,14H,3-5,8H2.
What are the key properties of 5-bromo-N-hex-5-ynyl-2-nitroaniline?
5-bromo-N-hex-5-ynyl-2-nitroaniline has a molecular weight of 297.15 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-hex-5-ynyl-2-nitroaniline is sourced from PubChem (CID 103780127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).