dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate

C18H18N2O7 — CID 6474608

IUPACdimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(O)n2c1c(/C=C/[N+](=O)[O-])c1ccccc12
InChIInChI=1S/C18H18N2O7/c1-26-16(22)18(17(23)27-2)9-7-14(21)20-13-6-4-3-5-11(13)12(15(18)20)8-10-19(24)25/h3-6,8,10,14,21H,7,9H2,1-2H3/b10-8+
InChIKeyHMDUHLSADDHGJH-CSKARUKUSA-N
MW374.35 g/mol
LogP1.76
Rot. Bonds4

About dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate

dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate (PubChem CID 6474608) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate
PubChem CID6474608
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Namedimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(O)n2c1c(/C=C/[N+](=O)[O-])c1ccccc12
InChIInChI=1S/C18H18N2O7/c1-26-16(22)18(17(23)27-2)9-7-14(21)20-13-6-4-3-5-11(13)12(15(18)20)8-10-19(24)25/h3-6,8,10,14,21H,7,9H2,1-2H3/b10-8+
InChIKeyHMDUHLSADDHGJH-CSKARUKUSA-N
XLogP1.76
TPSA120.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate?
The IUPAC name of dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate (CID 6474608) is dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate.
What is the SMILES notation for dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate?
The canonical SMILES for dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(O)n2c1c(/C=C/[N+](=O)[O-])c1ccccc12.
What is the InChIKey of dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate?
The InChIKey is HMDUHLSADDHGJH-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-26-16(22)18(17(23)27-2)9-7-14(21)20-13-6-4-3-5-11(13)12(15(18)20)8-10-19(24)25/h3-6,8,10,14,21H,7,9H2,1-2H3/b10-8+.
What are the key properties of dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate?
dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate has a molecular weight of 374.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-hydroxy-10-[(E)-2-nitroethenyl]-7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate is sourced from PubChem (CID 6474608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).