(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone

C12H14N2O2 — CID 82285435

IUPAC(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone
SMILESNc1ccc2c(c1)OCCN2C(=O)C1CC1
InChIInChI=1S/C12H14N2O2/c13-9-3-4-10-11(7-9)16-6-5-14(10)12(15)8-1-2-8/h3-4,7-8H,1-2,5-6,13H2
InChIKeyGFFXHASWYXDJNI-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.40
Rot. Bonds1

About (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone

(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone (PubChem CID 82285435) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone.

Molecular Properties

Compound Name(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone
PubChem CID82285435
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone
SMILESNc1ccc2c(c1)OCCN2C(=O)C1CC1
InChIInChI=1S/C12H14N2O2/c13-9-3-4-10-11(7-9)16-6-5-14(10)12(15)8-1-2-8/h3-4,7-8H,1-2,5-6,13H2
InChIKeyGFFXHASWYXDJNI-UHFFFAOYSA-N
XLogP1.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 83762011
[(1S,3R)-3-aminocyclopentyl]-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 124700230
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 82299169
2,3-dihydro-1,4-benzoxazin-4-yl(piperidin-4-yl)methanone;hydrochloride
CID 119293291
cyclopropyl-[(3S)-3-[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-1-yl]methanone
CID 95782757
2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone
CID 63005604
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone
CID 96500959
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-cyclobutylmethanone
CID 55055284
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064434
(5-amino-2,3-dihydroindol-1-yl)-(oxan-2-yl)methanone
CID 62213133

Frequently Asked Questions

What is the IUPAC name of (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone?
The IUPAC name of (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone (CID 82285435) is (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone.
What is the SMILES notation for (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone?
The canonical SMILES for (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone is Nc1ccc2c(c1)OCCN2C(=O)C1CC1.
What is the InChIKey of (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone?
The InChIKey is GFFXHASWYXDJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-9-3-4-10-11(7-9)16-6-5-14(10)12(15)8-1-2-8/h3-4,7-8H,1-2,5-6,13H2.
What are the key properties of (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone?
(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone has a molecular weight of 218.26 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone is sourced from PubChem (CID 82285435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).