methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate

C12H10N2O4 — CID 23559700

IUPACmethyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(/C=C/[N+](=O)[O-])cc12
InChIInChI=1S/C12H10N2O4/c1-18-12(15)9-3-2-4-11-10(9)7-8(13-11)5-6-14(16)17/h2-7,13H,1H3/b6-5+
InChIKeyDHGNASSTFOEVRW-AATRIKPKSA-N
MW246.22 g/mol
LogP2.20
Rot. Bonds3

About methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate

methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate (PubChem CID 23559700) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
PubChem CID23559700
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namemethyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(/C=C/[N+](=O)[O-])cc12
InChIInChI=1S/C12H10N2O4/c1-18-12(15)9-3-2-4-11-10(9)7-8(13-11)5-6-14(16)17/h2-7,13H,1H3/b6-5+
InChIKeyDHGNASSTFOEVRW-AATRIKPKSA-N
XLogP2.20
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-1H-quinazoline-5-carboxylate
CID 174971461
methyl 2-propan-2-yl-1H-indole-4-carboxylate
CID 163972486
ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
CID 54059630
methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate
CID 19734234
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
methyl 2H-isoindole-4-carboxylate
CID 71773027
methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
CID 14956386
ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate
CID 67443464
methyl 4-[(E)-2-(4-oxo-1H-quinolin-2-yl)ethenyl]benzoate
CID 26366920
dimethyl 4-methyl-9H-carbazole-1,3-dicarboxylate
CID 132503759
9H-carbazole-1-carboxylic acid;methyl 9H-carbazole-1-carboxylate
CID 175444407
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate (CID 23559700) is methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]c(/C=C/[N+](=O)[O-])cc12.
What is the InChIKey of methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate?
The InChIKey is DHGNASSTFOEVRW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-12(15)9-3-2-4-11-10(9)7-8(13-11)5-6-14(16)17/h2-7,13H,1H3/b6-5+.
What are the key properties of methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate?
methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 23559700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).