7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine

C16H12BrN3O — CID 135784037

IUPAC7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#CC/N=C1\CN=C(c2ccco2)c2cc(Br)ccc2N1
InChIInChI=1S/C16H12BrN3O/c1-2-7-18-15-10-19-16(14-4-3-8-21-14)12-9-11(17)5-6-13(12)20-15/h1,3-6,8-9H,7,10H2,(H,18,20)
InChIKeyBVLDGJMQWCDUKA-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.34
Rot. Bonds2

About 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine

7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135784037) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135784037
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#CC/N=C1\CN=C(c2ccco2)c2cc(Br)ccc2N1
InChIInChI=1S/C16H12BrN3O/c1-2-7-18-15-10-19-16(14-4-3-8-21-14)12-9-11(17)5-6-13(12)20-15/h1,3-6,8-9H,7,10H2,(H,18,20)
InChIKeyBVLDGJMQWCDUKA-UHFFFAOYSA-N
XLogP3.34
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135721044
1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate
CID 142028882
10,18-dibromo-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 121446796
(3Z)-5-bromo-3-(furan-2-ylmethylidene)-1H-indol-2-one
CID 46504701
5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 152781710
7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 136600123
2-(5-bromo-2-ethoxyphenyl)furan
CID 168526403
N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135784022
5-bromo-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]pyridin-2-one
CID 26685597
N,7-dimethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 137079379
acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028878
7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135721031

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135784037) is 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine is C#CC/N=C1\CN=C(c2ccco2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is BVLDGJMQWCDUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c1-2-7-18-15-10-19-16(14-4-3-8-21-14)12-9-11(17)5-6-13(12)20-15/h1,3-6,8-9H,7,10H2,(H,18,20).
What are the key properties of 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 342.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135784037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).