but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one

C18H23N3O8 — CID 70393901

IUPACbut-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN(C)CCC1CN(C)C(=O)c2cc([N+](=O)[O-])ccc2O1.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H19N3O4.C4H4O4/c1-15(2)7-6-11-9-16(3)14(18)12-8-10(17(19)20)4-5-13(12)21-11;5-3(6)1-2-4(7)8/h4-5,8,11H,6-7,9H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGTMFIAAEMPWDPN-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.09
Rot. Bonds6

About but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one

but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 70393901) has the molecular formula C18H23N3O8 and a molecular weight of 409.40 g/mol. Its IUPAC name is but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID70393901
Molecular FormulaC18H23N3O8
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Namebut-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN(C)CCC1CN(C)C(=O)c2cc([N+](=O)[O-])ccc2O1.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H19N3O4.C4H4O4/c1-15(2)7-6-11-9-16(3)14(18)12-8-10(17(19)20)4-5-13(12)21-11;5-3(6)1-2-4(7)8/h4-5,8,11H,6-7,9H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGTMFIAAEMPWDPN-UHFFFAOYSA-N
XLogP1.09
TPSA150.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 70393901) is but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one is CN(C)CCC1CN(C)C(=O)c2cc([N+](=O)[O-])ccc2O1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is GTMFIAAEMPWDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.C4H4O4/c1-15(2)7-6-11-9-16(3)14(18)12-8-10(17(19)20)4-5-13(12)21-11;5-3(6)1-2-4(7)8/h4-5,8,11H,6-7,9H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 409.40 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 70393901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).