(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid

C13H14N2O4 — CID 115236902

IUPAC(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid
SMILESCC1Oc2ccc(NC/C=C/C(=O)O)cc2NC1=O
InChIInChI=1S/C13H14N2O4/c1-8-13(18)15-10-7-9(4-5-11(10)19-8)14-6-2-3-12(16)17/h2-5,7-8,14H,6H2,1H3,(H,15,18)(H,16,17)/b3-2+
InChIKeyCOOPAFUJQQPNGK-NSCUHMNNSA-N
MW262.26 g/mol
LogP1.46
Rot. Bonds4

About (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid

(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid (PubChem CID 115236902) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid
PubChem CID115236902
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid
SMILESCC1Oc2ccc(NC/C=C/C(=O)O)cc2NC1=O
InChIInChI=1S/C13H14N2O4/c1-8-13(18)15-10-7-9(4-5-11(10)19-8)14-6-2-3-12(16)17/h2-5,7-8,14H,6H2,1H3,(H,15,18)(H,16,17)/b3-2+
InChIKeyCOOPAFUJQQPNGK-NSCUHMNNSA-N
XLogP1.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
CID 60941117
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215423
2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
CID 43685669
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067
6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 103817840
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)acetamide
CID 79284913

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid (CID 115236902) is (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid is CC1Oc2ccc(NC/C=C/C(=O)O)cc2NC1=O.
What is the InChIKey of (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid?
The InChIKey is COOPAFUJQQPNGK-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8-13(18)15-10-7-9(4-5-11(10)19-8)14-6-2-3-12(16)17/h2-5,7-8,14H,6H2,1H3,(H,15,18)(H,16,17)/b3-2+.
What are the key properties of (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid?
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid is sourced from PubChem (CID 115236902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).