10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C16H13ClN4O6S — CID 11568051

IUPAC10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc([N+](=O)[O-])cc1CS2(=O)=O
InChIInChI=1S/C16H13ClN4O6S/c1-7-2-8(15(22)20-16(18)19)4-12-13(7)27-14-9(6-28(12,25)26)3-10(21(23)24)5-11(14)17/h2-5H,6H2,1H3,(H4,18,19,20,22)
InChIKeyPJSGMRATFCPBGN-UHFFFAOYSA-N
MW424.82 g/mol
LogP2.05
Rot. Bonds2

About 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11568051) has the molecular formula C16H13ClN4O6S and a molecular weight of 424.82 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11568051
Molecular FormulaC16H13ClN4O6S
Molecular Weight424.82 g/mol
Exact Mass424.02
IUPAC Name10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc([N+](=O)[O-])cc1CS2(=O)=O
InChIInChI=1S/C16H13ClN4O6S/c1-7-2-8(15(22)20-16(18)19)4-12-13(7)27-14-9(6-28(12,25)26)3-10(21(23)24)5-11(14)17/h2-5H,6H2,1H3,(H4,18,19,20,22)
InChIKeyPJSGMRATFCPBGN-UHFFFAOYSA-N
XLogP2.05
TPSA167.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11568051) is 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc([N+](=O)[O-])cc1CS2(=O)=O.
What is the InChIKey of 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is PJSGMRATFCPBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O6S/c1-7-2-8(15(22)20-16(18)19)4-12-13(7)27-14-9(6-28(12,25)26)3-10(21(23)24)5-11(14)17/h2-5H,6H2,1H3,(H4,18,19,20,22).
What are the key properties of 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 424.82 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11568051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).