(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide

C9H10ClN3O2 — CID 1485704

IUPAC(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide
SMILESNNC(=O)[C@@H]1CNc2cc(Cl)ccc2O1
InChIInChI=1S/C9H10ClN3O2/c10-5-1-2-7-6(3-5)12-4-8(15-7)9(14)13-11/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1
InChIKeyYKOXYTVXRJJPIO-QMMMGPOBSA-N
MW227.65 g/mol
LogP0.50
Rot. Bonds1

About (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide

(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide (PubChem CID 1485704) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide.

Molecular Properties

Compound Name(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide
PubChem CID1485704
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide
SMILESNNC(=O)[C@@H]1CNc2cc(Cl)ccc2O1
InChIInChI=1S/C9H10ClN3O2/c10-5-1-2-7-6(3-5)12-4-8(15-7)9(14)13-11/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1
InChIKeyYKOXYTVXRJJPIO-QMMMGPOBSA-N
XLogP0.50
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155256888
ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 18788380
N-(4-chloro-2-iodophenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 107625509
N-(3,5-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43100505
methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 59367933
6-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 46836136
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 142586654
6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 157322712
6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 167408978
1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone
CID 125472684
6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxane-2-carboxamide
CID 142586737
7-chloro-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 155391446

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide?
The IUPAC name of (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide (CID 1485704) is (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide.
What is the SMILES notation for (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide?
The canonical SMILES for (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide is NNC(=O)[C@@H]1CNc2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide?
The InChIKey is YKOXYTVXRJJPIO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c10-5-1-2-7-6(3-5)12-4-8(15-7)9(14)13-11/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide?
(2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide has a molecular weight of 227.65 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide is sourced from PubChem (CID 1485704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).