1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile

C7H7BrN2 — CID 175342628

IUPAC1-amino-2-bromocyclohexa-2,4-diene-1-carbonitrile
SMILESC1C=CC=C(C1(C#N)N)Br
InChIInChI=1S/C7H7BrN2/c8-6-3-1-2-4-7(6,10)5-9/h1-3H,4,10H2
InChIKeyNNJZPSUKFHMCTD-UHFFFAOYSA-N
MW199.05 g/mol
LogP1.00
Rot. Bonds

About 1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile

1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 175342628) has the molecular formula C7H7BrN2 and a molecular weight of 199.05 g/mol. Its IUPAC name is 1-amino-2-bromocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile
PubChem CID175342628
Molecular FormulaC7H7BrN2
Molecular Weight199.05 g/mol
Exact Mass197.98
IUPAC Name1-amino-2-bromocyclohexa-2,4-diene-1-carbonitrile
SMILESC1C=CC=C(C1(C#N)N)Br
InChIInChI=1S/C7H7BrN2/c8-6-3-1-2-4-7(6,10)5-9/h1-3H,4,10H2
InChIKeyNNJZPSUKFHMCTD-UHFFFAOYSA-N
XLogP1.00
TPSA49.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity246

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Aminocyclohexa-2,4-diene-1-carbonitrile
CID 20230606
6-Amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile
CID 70487041
5-Amino-1-bromocyclohexa-2,4-diene-1-carbonitrile
CID 140662742

Frequently Asked Questions

What is the IUPAC name of 1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile (CID 175342628) is 1-amino-2-bromocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile is C1C=CC=C(C1(C#N)N)Br.
What is the InChIKey of 1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is NNJZPSUKFHMCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2/c8-6-3-1-2-4-7(6,10)5-9/h1-3H,4,10H2.
What are the key properties of 1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile?
1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 199.05 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 175342628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).