benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate

C18H21Cl2NO3 — CID 161121270

IUPACbenzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate
SMILESC[C@H]1CN(Cl)CCc2ccc(Cl)cc21.O.O=C(O)c1ccccc1
InChIInChI=1S/C11H13Cl2N.C7H6O2.H2O/c1-8-7-14(13)5-4-9-2-3-10(12)6-11(8)9;8-7(9)6-4-2-1-3-5-6;/h2-3,6,8H,4-5,7H2,1H3;1-5H,(H,8,9);1H2/t8-;;/m0../s1
InChIKeyUKZDYXOTTHKTAX-JZGIKJSDSA-N
MW370.28 g/mol
LogP4.02
Rot. Bonds1

About benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate

benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate (PubChem CID 161121270) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate.

Molecular Properties

Compound Namebenzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate
PubChem CID161121270
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Namebenzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate
SMILESC[C@H]1CN(Cl)CCc2ccc(Cl)cc21.O.O=C(O)c1ccccc1
InChIInChI=1S/C11H13Cl2N.C7H6O2.H2O/c1-8-7-14(13)5-4-9-2-3-10(12)6-11(8)9;8-7(9)6-4-2-1-3-5-6;/h2-3,6,8H,4-5,7H2,1H3;1-5H,(H,8,9);1H2/t8-;;/m0../s1
InChIKeyUKZDYXOTTHKTAX-JZGIKJSDSA-N
XLogP4.02
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate?
The IUPAC name of benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate (CID 161121270) is benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate.
What is the SMILES notation for benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate?
The canonical SMILES for benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate is C[C@H]1CN(Cl)CCc2ccc(Cl)cc21.O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate?
The InChIKey is UKZDYXOTTHKTAX-JZGIKJSDSA-N. The full InChI is InChI=1S/C11H13Cl2N.C7H6O2.H2O/c1-8-7-14(13)5-4-9-2-3-10(12)6-11(8)9;8-7(9)6-4-2-1-3-5-6;/h2-3,6,8H,4-5,7H2,1H3;1-5H,(H,8,9);1H2/t8-;;/m0../s1.
What are the key properties of benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate?
benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate has a molecular weight of 370.28 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate is sourced from PubChem (CID 161121270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).