N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride

C26H27ClN4O9 — CID 160854838

IUPACN-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride
SMILESCNOC.CON(C)C(=O)c1cc([N+](=O)[O-])cc2ccccc12.Cl.O=C(O)c1cc([N+](=O)[O-])cc2ccccc12
InChIInChI=1S/C13H12N2O4.C11H7NO4.C2H7NO.ClH/c1-14(19-2)13(16)12-8-10(15(17)18)7-9-5-3-4-6-11(9)12;13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10;1-3-4-2;/h3-8H,1-2H3;1-6H,(H,13,14);3H,1-2H3;1H
InChIKeyPFIZFICKVPGHOY-UHFFFAOYSA-N
MW574.97 g/mol
LogP5.02
Rot. Bonds6

About N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride

N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride (PubChem CID 160854838) has the molecular formula C26H27ClN4O9 and a molecular weight of 574.97 g/mol. Its IUPAC name is N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound NameN-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride
PubChem CID160854838
Molecular FormulaC26H27ClN4O9
Molecular Weight574.97 g/mol
Exact Mass574.15
IUPAC NameN-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride
SMILESCNOC.CON(C)C(=O)c1cc([N+](=O)[O-])cc2ccccc12.Cl.O=C(O)c1cc([N+](=O)[O-])cc2ccccc12
InChIInChI=1S/C13H12N2O4.C11H7NO4.C2H7NO.ClH/c1-14(19-2)13(16)12-8-10(15(17)18)7-9-5-3-4-6-11(9)12;13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10;1-3-4-2;/h3-8H,1-2H3;1-6H,(H,13,14);3H,1-2H3;1H
InChIKeyPFIZFICKVPGHOY-UHFFFAOYSA-N
XLogP5.02
TPSA174.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.97
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
N-methyl-3-nitronaphthalene-1-carboxamide
CID 54231146
N-methoxy-N-methyl-2-nitrobenzamide
CID 4779158
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2-hydroxybenzoic acid;2-hydroxy-N-methoxy-N-methylbenzamide
CID 158439697
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
N-methoxymethanamine;2,4,5-trifluoro-N-methoxy-N-methylbenzamide
CID 158345868
(4-carboxynaphthalen-2-yl)azanium nitrate
CID 134100010
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652

Frequently Asked Questions

What is the IUPAC name of N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride?
The IUPAC name of N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride (CID 160854838) is N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride.
What is the SMILES notation for N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride?
The canonical SMILES for N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride is CNOC.CON(C)C(=O)c1cc([N+](=O)[O-])cc2ccccc12.Cl.O=C(O)c1cc([N+](=O)[O-])cc2ccccc12.
What is the InChIKey of N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride?
The InChIKey is PFIZFICKVPGHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4.C11H7NO4.C2H7NO.ClH/c1-14(19-2)13(16)12-8-10(15(17)18)7-9-5-3-4-6-11(9)12;13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10;1-3-4-2;/h3-8H,1-2H3;1-6H,(H,13,14);3H,1-2H3;1H.
What are the key properties of N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride?
N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride has a molecular weight of 574.97 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxymethanamine;N-methoxy-N-methyl-3-nitronaphthalene-1-carboxamide;3-nitronaphthalene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 160854838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).