2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate

C16H15N2O5- — CID 9090952

IUPAC2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate
SMILESCOc1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])ccc1C
InChIInChI=1S/C16H16N2O5/c1-10-3-4-11(8-15(10)23-2)16(20)17-9-12-7-13(18(21)22)5-6-14(12)19/h3-8,19H,9H2,1-2H3,(H,17,20)/p-1
InChIKeyXPLRYERMIJCOPM-UHFFFAOYSA-M
MW315.31 g/mol
LogP1.92
Rot. Bonds5

About 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate

2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate (PubChem CID 9090952) has the molecular formula C16H15N2O5- and a molecular weight of 315.31 g/mol. Its IUPAC name is 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate
PubChem CID9090952
Molecular FormulaC16H15N2O5-
Molecular Weight315.31 g/mol
Exact Mass315.10
IUPAC Name2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate
SMILESCOc1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])ccc1C
InChIInChI=1S/C16H16N2O5/c1-10-3-4-11(8-15(10)23-2)16(20)17-9-12-7-13(18(21)22)5-6-14(12)19/h3-8,19H,9H2,1-2H3,(H,17,20)/p-1
InChIKeyXPLRYERMIJCOPM-UHFFFAOYSA-M
XLogP1.92
TPSA104.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate
CID 9090958
2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate
CID 9090996
N-(2-fluoro-5-nitrophenyl)-3-methoxy-4-methylbenzamide
CID 134044498
3-methoxy-4-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 23530638
N-[(2-ethoxyphenyl)methyl]-3-methoxy-4-methylbenzamide
CID 60565957
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methoxy-4-methylbenzamide
CID 42195214
N-(2-aminoethyl)-3-methoxy-4-methylbenzamide
CID 18071038
2-methoxy-N-[(2-methoxyphenyl)methyl]-5-nitrobenzamide
CID 9270256
N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
CID 13175475
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
3-methoxy-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 46466206

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate?
The IUPAC name of 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate (CID 9090952) is 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate is COc1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])ccc1C.
What is the InChIKey of 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate?
The InChIKey is XPLRYERMIJCOPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2O5/c1-10-3-4-11(8-15(10)23-2)16(20)17-9-12-7-13(18(21)22)5-6-14(12)19/h3-8,19H,9H2,1-2H3,(H,17,20)/p-1.
What are the key properties of 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate?
2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate has a molecular weight of 315.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate is sourced from PubChem (CID 9090952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).