N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide

C15H12BrN5O2 — CID 88820974

IUPACN-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide
SMILESCN(N=O)C1=Nc2ccc(Br)cc2C(c2ccccn2)=[N+]([O-])C1
InChIInChI=1S/C15H12BrN5O2/c1-20(19-22)14-9-21(23)15(13-4-2-3-7-17-13)11-8-10(16)5-6-12(11)18-14/h2-8H,9H2,1H3
InChIKeyRSOCUJHGLCORAA-UHFFFAOYSA-N
MW374.20 g/mol
LogP2.85
Rot. Bonds2

About N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide

N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide (PubChem CID 88820974) has the molecular formula C15H12BrN5O2 and a molecular weight of 374.20 g/mol. Its IUPAC name is N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide.

Molecular Properties

Compound NameN-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide
PubChem CID88820974
Molecular FormulaC15H12BrN5O2
Molecular Weight374.20 g/mol
Exact Mass373.02
IUPAC NameN-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide
SMILESCN(N=O)C1=Nc2ccc(Br)cc2C(c2ccccn2)=[N+]([O-])C1
InChIInChI=1S/C15H12BrN5O2/c1-20(19-22)14-9-21(23)15(13-4-2-3-7-17-13)11-8-10(16)5-6-12(11)18-14/h2-8H,9H2,1H3
InChIKeyRSOCUJHGLCORAA-UHFFFAOYSA-N
XLogP2.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide?
The IUPAC name of N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide (CID 88820974) is N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide.
What is the SMILES notation for N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide?
The canonical SMILES for N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide is CN(N=O)C1=Nc2ccc(Br)cc2C(c2ccccn2)=[N+]([O-])C1.
What is the InChIKey of N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide?
The InChIKey is RSOCUJHGLCORAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O2/c1-20(19-22)14-9-21(23)15(13-4-2-3-7-17-13)11-8-10(16)5-6-12(11)18-14/h2-8H,9H2,1H3.
What are the key properties of N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide?
N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide has a molecular weight of 374.20 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide is sourced from PubChem (CID 88820974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).