5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid

C15H14N2O5 — CID 82345995

IUPAC5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
SMILESCC1Oc2cccc(N)c2N(Cc2ccc(C(=O)O)o2)C1=O
InChIInChI=1S/C15H14N2O5/c1-8-14(18)17(7-9-5-6-12(22-9)15(19)20)13-10(16)3-2-4-11(13)21-8/h2-6,8H,7,16H2,1H3,(H,19,20)
InChIKeyVHTPKLIFSMCFPV-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.87
Rot. Bonds3

About 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid

5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid (PubChem CID 82345995) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
PubChem CID82345995
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
SMILESCC1Oc2cccc(N)c2N(Cc2ccc(C(=O)O)o2)C1=O
InChIInChI=1S/C15H14N2O5/c1-8-14(18)17(7-9-5-6-12(22-9)15(19)20)13-10(16)3-2-4-11(13)21-8/h2-6,8H,7,16H2,1H3,(H,19,20)
InChIKeyVHTPKLIFSMCFPV-UHFFFAOYSA-N
XLogP1.87
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 82345925
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82345940
5-amino-2-methyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82345993
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82345996
5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82345839
5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82025087
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82345948
5-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82346261
5-[(3,5-dioxomorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 61313696
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82346291
5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125131790

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid (CID 82345995) is 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid is CC1Oc2cccc(N)c2N(Cc2ccc(C(=O)O)o2)C1=O.
What is the InChIKey of 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
The InChIKey is VHTPKLIFSMCFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-8-14(18)17(7-9-5-6-12(22-9)15(19)20)13-10(16)3-2-4-11(13)21-8/h2-6,8H,7,16H2,1H3,(H,19,20).
What are the key properties of 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82345995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).