(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C12H12N2O3 — CID 129365095

IUPAC(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21
InChIInChI=1S/C12H12N2O3/c1-2-11(15)14-7-10(12(13)16)17-9-6-4-3-5-8(9)14/h2-6,10H,1,7H2,(H2,13,16)/t10-/m0/s1
InChIKeyFCQAMPRDHSNSNU-JTQLQIEISA-N
MW232.24 g/mol
LogP0.45
Rot. Bonds2

About (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 129365095) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID129365095
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21
InChIInChI=1S/C12H12N2O3/c1-2-11(15)14-7-10(12(13)16)17-9-6-4-3-5-8(9)14/h2-6,10H,1,7H2,(H2,13,16)/t10-/m0/s1
InChIKeyFCQAMPRDHSNSNU-JTQLQIEISA-N
XLogP0.45
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide;molecular hydrogen
CID 163269888
(2S)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8834015
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61252660
4-[(3S)-piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 81133693
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 64611011
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
4-(pyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164614304
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703399
4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61254036
4-(thiomorpholine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 82897875

Frequently Asked Questions

What is the IUPAC name of (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 129365095) is (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21.
What is the InChIKey of (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FCQAMPRDHSNSNU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-11(15)14-7-10(12(13)16)17-9-6-4-3-5-8(9)14/h2-6,10H,1,7H2,(H2,13,16)/t10-/m0/s1.
What are the key properties of (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 232.24 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 129365095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).