2H-3-benzazepine;dihydrate;dihydrochloride

C10H15Cl2NO2 — CID 159261950

IUPAC2H-3-benzazepine;dihydrate;dihydrochloride
SMILESC1=NCC=c2ccccc2=C1.Cl.Cl.O.O
InChIInChI=1S/C10H9N.2ClH.2H2O/c1-2-4-10-6-8-11-7-5-9(10)3-1;;;;/h1-7H,8H2;2*1H;2*1H2
InChIKeyKWPVPWLDNLMZGH-UHFFFAOYSA-N
MW252.14 g/mol
LogP-0.47
Rot. Bonds

About 2H-3-benzazepine;dihydrate;dihydrochloride

2H-3-benzazepine;dihydrate;dihydrochloride (PubChem CID 159261950) has the molecular formula C10H15Cl2NO2 and a molecular weight of 252.14 g/mol. Its IUPAC name is 2H-3-benzazepine;dihydrate;dihydrochloride.

Molecular Properties

Compound Name2H-3-benzazepine;dihydrate;dihydrochloride
PubChem CID159261950
Molecular FormulaC10H15Cl2NO2
Molecular Weight252.14 g/mol
Exact Mass251.05
IUPAC Name2H-3-benzazepine;dihydrate;dihydrochloride
SMILESC1=NCC=c2ccccc2=C1.Cl.Cl.O.O
InChIInChI=1S/C10H9N.2ClH.2H2O/c1-2-4-10-6-8-11-7-5-9(10)3-1;;;;/h1-7H,8H2;2*1H;2*1H2
InChIKeyKWPVPWLDNLMZGH-UHFFFAOYSA-N
XLogP-0.47
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one
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6,7-dimethyl-8H-benzo[7]annulene
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2,3-dihydro-1H-benzo[d][1]benzazepine
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CID 21499446
7H-indeno[4,5-h]isoquinoline
CID 6452601
CID 86213528
CID 86213528
1,2,3-benzotriazepine-2-carboxamide
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CID 142709702

Frequently Asked Questions

What is the IUPAC name of 2H-3-benzazepine;dihydrate;dihydrochloride?
The IUPAC name of 2H-3-benzazepine;dihydrate;dihydrochloride (CID 159261950) is 2H-3-benzazepine;dihydrate;dihydrochloride.
What is the SMILES notation for 2H-3-benzazepine;dihydrate;dihydrochloride?
The canonical SMILES for 2H-3-benzazepine;dihydrate;dihydrochloride is C1=NCC=c2ccccc2=C1.Cl.Cl.O.O.
What is the InChIKey of 2H-3-benzazepine;dihydrate;dihydrochloride?
The InChIKey is KWPVPWLDNLMZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.2ClH.2H2O/c1-2-4-10-6-8-11-7-5-9(10)3-1;;;;/h1-7H,8H2;2*1H;2*1H2.
What are the key properties of 2H-3-benzazepine;dihydrate;dihydrochloride?
2H-3-benzazepine;dihydrate;dihydrochloride has a molecular weight of 252.14 g/mol, XLogP of -0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-3-benzazepine;dihydrate;dihydrochloride is sourced from PubChem (CID 159261950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).