6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide

C14H13BrN4O — CID 109110542

IUPAC6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide
SMILESC=CCNC(=O)c1ccc(Nc2ccccc2Br)nn1
InChIInChI=1S/C14H13BrN4O/c1-2-9-16-14(20)12-7-8-13(19-18-12)17-11-6-4-3-5-10(11)15/h2-8H,1,9H2,(H,16,20)(H,17,19)
InChIKeyZTKIQGMYHXQWGP-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.90
Rot. Bonds5

About 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide

6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide (PubChem CID 109110542) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide
PubChem CID109110542
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide
SMILESC=CCNC(=O)c1ccc(Nc2ccccc2Br)nn1
InChIInChI=1S/C14H13BrN4O/c1-2-9-16-14(20)12-7-8-13(19-18-12)17-11-6-4-3-5-10(11)15/h2-8H,1,9H2,(H,16,20)(H,17,19)
InChIKeyZTKIQGMYHXQWGP-UHFFFAOYSA-N
XLogP2.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(2-chloroanilino)-N-prop-2-enylpyridazine-3-carboxamide
CID 109110495
6-(2-tert-butylanilino)-N-prop-2-enylpyridazine-3-carboxamide
CID 109110491
6-(2-bromoanilino)-N-(2-phenylethyl)pyridazine-3-carboxamide
CID 109121707
6-(2-bromoanilino)-2-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109361513
6-(3-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide
CID 109110543
6-(2-bromoanilino)-N-(3-methylbutyl)pyridazine-3-carboxamide
CID 109125333
6-(2-bromoanilino)-N-(pyridin-2-ylmethyl)pyridazine-3-carboxamide
CID 109120909
6-[2,6-di(propan-2-yl)anilino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110549
6-(2-methoxy-5-methylanilino)-N-prop-2-enylpyridazine-3-carboxamide
CID 109110513
6-(2-bromoanilino)-N-(2-cyanophenyl)pyridazine-3-carboxamide
CID 109130126
6-(4-propan-2-ylanilino)-N-prop-2-enylpyridazine-3-carboxamide
CID 109110487
6-(2-bromoanilino)-N-methyl-N-phenylpyridazine-3-carboxamide
CID 109127277

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide?
The IUPAC name of 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide (CID 109110542) is 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide.
What is the SMILES notation for 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide?
The canonical SMILES for 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide is C=CCNC(=O)c1ccc(Nc2ccccc2Br)nn1.
What is the InChIKey of 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide?
The InChIKey is ZTKIQGMYHXQWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-2-9-16-14(20)12-7-8-13(19-18-12)17-11-6-4-3-5-10(11)15/h2-8H,1,9H2,(H,16,20)(H,17,19).
What are the key properties of 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide?
6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide has a molecular weight of 333.19 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoanilino)-N-prop-2-enylpyridazine-3-carboxamide is sourced from PubChem (CID 109110542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).