2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile

C16H13BrN2O2 — CID 60987645

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
SMILESCc1ccc(NC(C#N)c2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H13BrN2O2/c1-10-2-4-12(5-3-10)19-14(8-18)11-6-13(17)16-15(7-11)20-9-21-16/h2-7,14,19H,9H2,1H3
InChIKeyHXJUREASWFPSMO-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.16
Rot. Bonds3

About 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile

2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile (PubChem CID 60987645) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
PubChem CID60987645
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
SMILESCc1ccc(NC(C#N)c2cc(Br)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H13BrN2O2/c1-10-2-4-12(5-3-10)19-14(8-18)11-6-13(17)16-15(7-11)20-9-21-16/h2-7,14,19H,9H2,1H3
InChIKeyHXJUREASWFPSMO-UHFFFAOYSA-N
XLogP4.16
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 73755224
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-(ethylamino)-4H-chromene-3-carbonitrile
CID 10224594
2-amino-4-(7-bromo-1,3-benzodioxol-5-yl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 11315947
2-Amino-4-(3-bromo-4,5-dimethoxyphenyl)-4,7,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile
CID 145985854
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-methylaniline
CID 751113
Cambridge id 5454637
CID 783966
N-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-methylaniline
CID 675106
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-methylaniline
CID 791629
4-Bromo-N-(3,4-methylenedioxybenzyl)aniline
CID 792189
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline
CID 677470
2-(4-Bromo-3-methylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetonitrile
CID 90889600

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile (CID 60987645) is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile is Cc1ccc(NC(C#N)c2cc(Br)c3c(c2)OCO3)cc1.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile?
The InChIKey is HXJUREASWFPSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-10-2-4-12(5-3-10)19-14(8-18)11-6-13(17)16-15(7-11)20-9-21-16/h2-7,14,19H,9H2,1H3.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile?
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile has a molecular weight of 345.20 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile is sourced from PubChem (CID 60987645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).