5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide

C18H14N4O5 — CID 86760092

IUPAC5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide
SMILESCc1cc(C2=NN=C(C(N)=O)Cc3cc4c(cc32)OCO4)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O5/c1-9-4-10(2-3-14(9)22(24)25)17-12-7-16-15(26-8-27-16)6-11(12)5-13(18(19)23)20-21-17/h2-4,6-7H,5,8H2,1H3,(H2,19,23)
InChIKeyOMGKIBSIXZKREN-UHFFFAOYSA-N
MW366.33 g/mol
LogP1.87
Rot. Bonds3

About 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide

5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide (PubChem CID 86760092) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide.

Molecular Properties

Compound Name5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide
PubChem CID86760092
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide
SMILESCc1cc(C2=NN=C(C(N)=O)Cc3cc4c(cc32)OCO4)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O5/c1-9-4-10(2-3-14(9)22(24)25)17-12-7-16-15(26-8-27-16)6-11(12)5-13(18(19)23)20-21-17/h2-4,6-7H,5,8H2,1H3,(H2,19,23)
InChIKeyOMGKIBSIXZKREN-UHFFFAOYSA-N
XLogP1.87
TPSA129.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide?
The IUPAC name of 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide (CID 86760092) is 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide.
What is the SMILES notation for 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide?
The canonical SMILES for 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide is Cc1cc(C2=NN=C(C(N)=O)Cc3cc4c(cc32)OCO4)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide?
The InChIKey is OMGKIBSIXZKREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-9-4-10(2-3-14(9)22(24)25)17-12-7-16-15(26-8-27-16)6-11(12)5-13(18(19)23)20-21-17/h2-4,6-7H,5,8H2,1H3,(H2,19,23).
What are the key properties of 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide?
5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide has a molecular weight of 366.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide is sourced from PubChem (CID 86760092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).