methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid

C23H16N2O8 — CID 160751815

IUPACmethyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2ccccc12.O=C(O)c1cc([N+](=O)[O-])cc2ccccc12
InChIInChI=1S/C12H9NO4.C11H7NO4/c1-17-12(14)11-7-9(13(15)16)6-8-4-2-3-5-10(8)11;13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10/h2-7H,1H3;1-6H,(H,13,14)
InChIKeyRWXPWLSLHBDLPB-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.98
Rot. Bonds4

About methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid

methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid (PubChem CID 160751815) has the molecular formula C23H16N2O8 and a molecular weight of 448.39 g/mol. Its IUPAC name is methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
PubChem CID160751815
Molecular FormulaC23H16N2O8
Molecular Weight448.39 g/mol
Exact Mass448.09
IUPAC Namemethyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2ccccc12.O=C(O)c1cc([N+](=O)[O-])cc2ccccc12
InChIInChI=1S/C12H9NO4.C11H7NO4/c1-17-12(14)11-7-9(13(15)16)6-8-4-2-3-5-10(8)11;13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10/h2-7H,1H3;1-6H,(H,13,14)
InChIKeyRWXPWLSLHBDLPB-UHFFFAOYSA-N
XLogP4.98
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride
CID 160854838
N-methyl-3-nitronaphthalene-1-carboxamide
CID 54231146
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
(4-carboxynaphthalen-2-yl)azanium nitrate
CID 134100010
1,3-dinitrobenzene;methyl benzoate
CID 174443884

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid?
The IUPAC name of methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid (CID 160751815) is methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid.
What is the SMILES notation for methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid?
The canonical SMILES for methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid is COC(=O)c1cc([N+](=O)[O-])cc2ccccc12.O=C(O)c1cc([N+](=O)[O-])cc2ccccc12.
What is the InChIKey of methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid?
The InChIKey is RWXPWLSLHBDLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4.C11H7NO4/c1-17-12(14)11-7-9(13(15)16)6-8-4-2-3-5-10(8)11;13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10/h2-7H,1H3;1-6H,(H,13,14).
What are the key properties of methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid?
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid has a molecular weight of 448.39 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid is sourced from PubChem (CID 160751815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).