N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C19H20N4O6S — CID 11495732

IUPACN-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(cc([N+](=O)[O-])cc1C(C)C)CS2(=O)=O
InChIInChI=1S/C19H20N4O6S/c1-9(2)14-7-13(23(25)26)5-12-8-30(27,28)15-6-11(18(24)22-19(20)21)4-10(3)16(15)29-17(12)14/h4-7,9H,8H2,1-3H3,(H4,20,21,22,24)
InChIKeyNAVKZIVBHYKKRF-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.52
Rot. Bonds3

About N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11495732) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11495732
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC NameN-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(cc([N+](=O)[O-])cc1C(C)C)CS2(=O)=O
InChIInChI=1S/C19H20N4O6S/c1-9(2)14-7-13(23(25)26)5-12-8-30(27,28)15-6-11(18(24)22-19(20)21)4-10(3)16(15)29-17(12)14/h4-7,9H,8H2,1-3H3,(H4,20,21,22,24)
InChIKeyNAVKZIVBHYKKRF-UHFFFAOYSA-N
XLogP2.52
TPSA167.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.52
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 N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11495732) is N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(cc([N+](=O)[O-])cc1C(C)C)CS2(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is NAVKZIVBHYKKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-9(2)14-7-13(23(25)26)5-12-8-30(27,28)15-6-11(18(24)22-19(20)21)4-10(3)16(15)29-17(12)14/h4-7,9H,8H2,1-3H3,(H4,20,21,22,24).
What are the key properties of N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11495732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).