2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile

C12H8BrN5 — CID 168544790

IUPAC2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile
SMILESCn1nc(Br)c2cccc(NC=C(C#N)C#N)c21
InChIInChI=1S/C12H8BrN5/c1-18-11-9(12(13)17-18)3-2-4-10(11)16-7-8(5-14)6-15/h2-4,7,16H,1H3
InChIKeyOHGUFJLNULEXJC-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.68
Rot. Bonds2

About 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile

2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile (PubChem CID 168544790) has the molecular formula C12H8BrN5 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile
PubChem CID168544790
Molecular FormulaC12H8BrN5
Molecular Weight302.14 g/mol
Exact Mass301.00
IUPAC Name2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile
SMILESCn1nc(Br)c2cccc(NC=C(C#N)C#N)c21
InChIInChI=1S/C12H8BrN5/c1-18-11-9(12(13)17-18)3-2-4-10(11)16-7-8(5-14)6-15/h2-4,7,16H,1H3
InChIKeyOHGUFJLNULEXJC-UHFFFAOYSA-N
XLogP2.68
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-2-amino-N-[(3-bromo-1-methylindazol-7-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979558
2-[[(1-methylbenzotriazol-4-yl)amino]methylidene]propanedinitrile
CID 168542535
2-[[(2-methylindazol-7-yl)amino]methylidene]propanedinitrile
CID 168542374
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
1-(3-bromo-1-methylindazol-7-yl)-N-methylmethanamine
CID 83900931
2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile
CID 47130083
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541783
2-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168541805
2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile
CID 168545117
2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
CID 168543654
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile (CID 168544790) is 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile is Cn1nc(Br)c2cccc(NC=C(C#N)C#N)c21.
What is the InChIKey of 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile?
The InChIKey is OHGUFJLNULEXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5/c1-18-11-9(12(13)17-18)3-2-4-10(11)16-7-8(5-14)6-15/h2-4,7,16H,1H3.
What are the key properties of 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile?
2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile has a molecular weight of 302.14 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromo-1-methylindazol-7-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).