ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate

C20H17ClN6O3 — CID 169345565

IUPACethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1=CC(C2CC2)c2cc(Cl)c(NC=C(C#N)c3nn[nH]n3)cc2C1=O
InChIInChI=1S/C20H17ClN6O3/c1-2-30-20(29)15-5-12(10-3-4-10)13-6-16(21)17(7-14(13)18(15)28)23-9-11(8-22)19-24-26-27-25-19/h5-7,9-10,12,23H,2-4H2,1H3,(H,24,25,26,27)
InChIKeyGSBVQJPIVKYZRU-UHFFFAOYSA-N
MW424.85 g/mol
LogP3.01
Rot. Bonds6

About ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate

ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate (PubChem CID 169345565) has the molecular formula C20H17ClN6O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate
PubChem CID169345565
Molecular FormulaC20H17ClN6O3
Molecular Weight424.85 g/mol
Exact Mass424.11
IUPAC Nameethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1=CC(C2CC2)c2cc(Cl)c(NC=C(C#N)c3nn[nH]n3)cc2C1=O
InChIInChI=1S/C20H17ClN6O3/c1-2-30-20(29)15-5-12(10-3-4-10)13-6-16(21)17(7-14(13)18(15)28)23-9-11(8-22)19-24-26-27-25-19/h5-7,9-10,12,23H,2-4H2,1H3,(H,24,25,26,27)
InChIKeyGSBVQJPIVKYZRU-UHFFFAOYSA-N
XLogP3.01
TPSA133.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate (CID 169345565) is ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate is CCOC(=O)C1=CC(C2CC2)c2cc(Cl)c(NC=C(C#N)c3nn[nH]n3)cc2C1=O.
What is the InChIKey of ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate?
The InChIKey is GSBVQJPIVKYZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3/c1-2-30-20(29)15-5-12(10-3-4-10)13-6-16(21)17(7-14(13)18(15)28)23-9-11(8-22)19-24-26-27-25-19/h5-7,9-10,12,23H,2-4H2,1H3,(H,24,25,26,27).
What are the key properties of ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate?
ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate has a molecular weight of 424.85 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-cyclopropyl-1-oxo-4H-naphthalene-2-carboxylate is sourced from PubChem (CID 169345565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).