2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile

C16H10Cl2N4O2 — CID 110181128

IUPAC2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile
SMILESN#CCN1C(=O)C[N+]([O-])=C(c2ccccc2Cl)c2nc(Cl)ccc21
InChIInChI=1S/C16H10Cl2N4O2/c17-11-4-2-1-3-10(11)16-15-12(5-6-13(18)20-15)21(8-7-19)14(23)9-22(16)24/h1-6H,8-9H2
InChIKeyDTAONEJIZNYDFT-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.61
Rot. Bonds2

About 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile

2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile (PubChem CID 110181128) has the molecular formula C16H10Cl2N4O2 and a molecular weight of 361.19 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile
PubChem CID110181128
Molecular FormulaC16H10Cl2N4O2
Molecular Weight361.19 g/mol
Exact Mass360.02
IUPAC Name2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile
SMILESN#CCN1C(=O)C[N+]([O-])=C(c2ccccc2Cl)c2nc(Cl)ccc21
InChIInChI=1S/C16H10Cl2N4O2/c17-11-4-2-1-3-10(11)16-15-12(5-6-13(18)20-15)21(8-7-19)14(23)9-22(16)24/h1-6H,8-9H2
InChIKeyDTAONEJIZNYDFT-UHFFFAOYSA-N
XLogP2.61
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-(2-chlorophenyl)-1-prop-2-ynyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181149
7-chloro-5-(2-chlorophenyl)-1-(methoxymethyl)-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181173
7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one
CID 13188725
2-(7-chloro-2,3-dioxoindol-1-yl)acetonitrile
CID 61356292
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181061
2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile
CID 2691195
2-(2,3-dioxoindol-1-yl)acetonitrile
CID 19772327
7-chloro-5-(2-chlorophenyl)-3-methoxy-1-methyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110180900
5-(2-chlorophenyl)-7-(dimethylamino)-1-prop-2-enyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181032
2-[3-(2-chlorophenyl)-4H-indeno[2,1-d]pyrazol-1-yl]acetonitrile
CID 11837283
4-(2-chlorophenyl)-5-oxido-1,2-dihydroimidazo[1,2-a]quinoxalin-5-ium
CID 122226633
7-chloro-5-(2-chlorophenyl)-3H-pyrido[3,2-e][1,4]diazepin-2-amine
CID 110181250

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile?
The IUPAC name of 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile (CID 110181128) is 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile.
What is the SMILES notation for 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile is N#CCN1C(=O)C[N+]([O-])=C(c2ccccc2Cl)c2nc(Cl)ccc21.
What is the InChIKey of 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile?
The InChIKey is DTAONEJIZNYDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4O2/c17-11-4-2-1-3-10(11)16-15-12(5-6-13(18)20-15)21(8-7-19)14(23)9-22(16)24/h1-6H,8-9H2.
What are the key properties of 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile?
2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile has a molecular weight of 361.19 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile is sourced from PubChem (CID 110181128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).