ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride

C11H13ClN4O2 — CID 19604

IUPACethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride
SMILESCCOC(=O)NNc1nncc2ccccc12.Cl
InChIInChI=1S/C11H12N4O2.ClH/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10;/h3-7H,2H2,1H3,(H,13,14)(H,15,16);1H
InChIKeyOMCOKCNIYWULQH-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.12
Rot. Bonds3

About ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride

ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride (PubChem CID 19604) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride
PubChem CID19604
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Nameethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride
SMILESCCOC(=O)NNc1nncc2ccccc12.Cl
InChIInChI=1S/C11H12N4O2.ClH/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10;/h3-7H,2H2,1H3,(H,13,14)(H,15,16);1H
InChIKeyOMCOKCNIYWULQH-UHFFFAOYSA-N
XLogP2.12
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(phthalazin-1-ylamino)acetamide
CID 43395562
1-(1-cyclohexylidenepropyl)-2-phthalazin-1-ylhydrazine
CID 91376794
5-[2-(dihydroxyamino)oxyethyl]-4-methyl-N'-phthalazin-1-yl-1,3-thiazole-2-carbohydrazide
CID 66641598
2-methyl-2-(phthalazin-1-ylamino)pentanoic acid
CID 43619317
3-(phthalazin-1-ylamino)propanoic acid
CID 43419849
methyl 6-(phthalazin-1-ylamino)hexanoate
CID 60631363
N-tert-butyl-2-(phthalazin-1-ylamino)acetamide
CID 78911728
2-(phthalazin-1-ylamino)ethanol
CID 2065587
N-[2-(2-aminoethoxy)ethyl]phthalazin-1-amine
CID 63767046
4-(phthalazin-1-ylamino)phenol
CID 4131718
N-(cyclopropylmethyl)phthalazin-1-amine
CID 43419855
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772

Frequently Asked Questions

What is the IUPAC name of ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride?
The IUPAC name of ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride (CID 19604) is ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride.
What is the SMILES notation for ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride?
The canonical SMILES for ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride is CCOC(=O)NNc1nncc2ccccc12.Cl.
What is the InChIKey of ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride?
The InChIKey is OMCOKCNIYWULQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2.ClH/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10;/h3-7H,2H2,1H3,(H,13,14)(H,15,16);1H.
What are the key properties of ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride?
ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride has a molecular weight of 268.70 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(phthalazin-1-ylamino)carbamate;hydrochloride is sourced from PubChem (CID 19604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).