7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine

C16H15ClN3O+ — CID 135417435

IUPAC7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine
SMILESC/N=C1\C[N+](O)=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/p+1/b18-15+
InChIKeyBUCORZSTKDOEKQ-OBGWFSINSA-O
MW300.77 g/mol
LogP3.03
Rot. Bonds1

About 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine

7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine (PubChem CID 135417435) has the molecular formula C16H15ClN3O+ and a molecular weight of 300.77 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine.

Molecular Properties

Compound Name7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine
PubChem CID135417435
Molecular FormulaC16H15ClN3O+
Molecular Weight300.77 g/mol
Exact Mass300.09
IUPAC Name7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine
SMILESC/N=C1\C[N+](O)=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/p+1/b18-15+
InChIKeyBUCORZSTKDOEKQ-OBGWFSINSA-O
XLogP3.03
TPSA47.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine?
The IUPAC name of 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine (CID 135417435) is 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine.
What is the SMILES notation for 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine?
The canonical SMILES for 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine is C/N=C1\C[N+](O)=C(c2ccccc2)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine?
The InChIKey is BUCORZSTKDOEKQ-OBGWFSINSA-O. The full InChI is InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3/p+1/b18-15+.
What are the key properties of 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine?
7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine has a molecular weight of 300.77 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-hydroxy-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-imine is sourced from PubChem (CID 135417435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).