methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate

C13H12N2O4 — CID 2207895

IUPACmethyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C/c1cn(C)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-14-8-9(10-5-3-4-6-11(10)14)7-12(15(17)18)13(16)19-2/h3-8H,1-2H3/b12-7-
InChIKeyHYSXXPWLASGKEM-GHXNOFRVSA-N
MW260.25 g/mol
LogP1.97
Rot. Bonds3

About methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate

methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate (PubChem CID 2207895) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate
PubChem CID2207895
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C/c1cn(C)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-14-8-9(10-5-3-4-6-11(10)14)7-12(15(17)18)13(16)19-2/h3-8H,1-2H3/b12-7-
InChIKeyHYSXXPWLASGKEM-GHXNOFRVSA-N
XLogP1.97
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
CID 5286025
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 736407
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373
(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal
CID 107236547
methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
CID 10512117
1-methyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]indole
CID 130328005
[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 5407269
CID 58652160
CID 58652160
N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3750925

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate?
The IUPAC name of methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate (CID 2207895) is methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate is COC(=O)/C(=C/c1cn(C)c2ccccc12)[N+](=O)[O-].
What is the InChIKey of methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate?
The InChIKey is HYSXXPWLASGKEM-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-14-8-9(10-5-3-4-6-11(10)14)7-12(15(17)18)13(16)19-2/h3-8H,1-2H3/b12-7-.
What are the key properties of methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate?
methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate has a molecular weight of 260.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate is sourced from PubChem (CID 2207895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).