methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate

C13H10N2O4 — CID 58683750

IUPACmethyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2ncccc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O4/c1-19-13(16)5-4-10-7-11-9(3-2-6-14-11)8-12(10)15(17)18/h2-8H,1H3/b5-4+
InChIKeyLBSHGQNFRYBFKN-SNAWJCMRSA-N
MW258.23 g/mol
LogP2.33
Rot. Bonds3

About methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate

methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate (PubChem CID 58683750) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate
PubChem CID58683750
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Namemethyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2ncccc2cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O4/c1-19-13(16)5-4-10-7-11-9(3-2-6-14-11)8-12(10)15(17)18/h2-8H,1H3/b5-4+
InChIKeyLBSHGQNFRYBFKN-SNAWJCMRSA-N
XLogP2.33
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.33
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

methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
CID 26435268
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate
CID 66882226

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate (CID 58683750) is methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate is COC(=O)/C=C/c1cc2ncccc2cc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate?
The InChIKey is LBSHGQNFRYBFKN-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-19-13(16)5-4-10-7-11-9(3-2-6-14-11)8-12(10)15(17)18/h2-8H,1H3/b5-4+.
What are the key properties of methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate?
methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate has a molecular weight of 258.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate is sourced from PubChem (CID 58683750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).