2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid

C18H19N3O7 — CID 120523884

IUPAC2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)cc1C(=O)O
InChIInChI=1S/C18H19N3O7/c1-11-14(18(23)24)9-12(28-11)10-19-17(22)13-3-2-4-15(21(25)26)16(13)20-5-7-27-8-6-20/h2-4,9H,5-8,10H2,1H3,(H,19,22)(H,23,24)
InChIKeyDUOBUGHZPFOYHI-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.96
Rot. Bonds6

About 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 120523884) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
PubChem CID120523884
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)cc1C(=O)O
InChIInChI=1S/C18H19N3O7/c1-11-14(18(23)24)9-12(28-11)10-19-17(22)13-3-2-4-15(21(25)26)16(13)20-5-7-27-8-6-20/h2-4,9H,5-8,10H2,1H3,(H,19,22)(H,23,24)
InChIKeyDUOBUGHZPFOYHI-UHFFFAOYSA-N
XLogP1.96
TPSA135.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
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

2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 120538235
2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 75472136
2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 86782454
2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
CID 115551034
cis-(1R,3S)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678484
cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676325
4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 120523756
1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120533899
N-(2,3-dihydro-1-benzofuran-5-yl)-2-morpholin-4-yl-3-nitrobenzamide
CID 75445339
N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide
CID 100632929
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 16960953

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid (CID 120523884) is 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is DUOBUGHZPFOYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-11-14(18(23)24)9-12(28-11)10-19-17(22)13-3-2-4-15(21(25)26)16(13)20-5-7-27-8-6-20/h2-4,9H,5-8,10H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 389.36 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 120523884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).