N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide

C12H13ClN2O3 — CID 47118648

IUPACN'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESCC(=O)NNC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClN2O3/c1-7(16)14-15-12(17)9-4-8-5-10(13)2-3-11(8)18-6-9/h2-3,5,9H,4,6H2,1H3,(H,14,16)(H,15,17)
InChIKeyFRDCZTLEFUSILN-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.06
Rot. Bonds1

About N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide

N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide (PubChem CID 47118648) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide.

Molecular Properties

Compound NameN'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
PubChem CID47118648
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC NameN'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESCC(=O)NNC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClN2O3/c1-7(16)14-15-12(17)9-4-8-5-10(13)2-3-11(8)18-6-9/h2-3,5,9H,4,6H2,1H3,(H,14,16)(H,15,17)
InChIKeyFRDCZTLEFUSILN-UHFFFAOYSA-N
XLogP1.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6-chloro-N'-(2-chlorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870253
(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9082991
(3R)-6-chloro-N'-(4-fluorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870613
(3S)-6-chloro-N'-(furan-2-carbonyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086828
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
(3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086049
(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 41492257
(3R)-6-chloro-N'-(4-nitrobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8869414
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
6-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24655378
(3R)-N-(4-acetyl-1,3-thiazol-2-yl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 94450034

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide?
The IUPAC name of N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide (CID 47118648) is N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide.
What is the SMILES notation for N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide?
The canonical SMILES for N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide is CC(=O)NNC(=O)C1COc2ccc(Cl)cc2C1.
What is the InChIKey of N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide?
The InChIKey is FRDCZTLEFUSILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7(16)14-15-12(17)9-4-8-5-10(13)2-3-11(8)18-6-9/h2-3,5,9H,4,6H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide?
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide has a molecular weight of 268.70 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide is sourced from PubChem (CID 47118648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).