[6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid

C17H11Cl2N5O3 — CID 137355241

IUPAC[6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4cc(Cl)c(Cl)cc34)cc2[nH]1
InChIInChI=1S/C17H11Cl2N5O3/c1-24(17(26)27)16-20-12-3-2-7(4-13(12)21-16)14-8-5-10(18)11(19)6-9(8)15(25)23-22-14/h2-6H,1H3,(H,20,21)(H,23,25)(H,26,27)
InChIKeyBPHLEMNJTAVNHJ-UHFFFAOYSA-N
MW404.21 g/mol
LogP3.89
Rot. Bonds2

About [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 137355241) has the molecular formula C17H11Cl2N5O3 and a molecular weight of 404.21 g/mol. Its IUPAC name is [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID137355241
Molecular FormulaC17H11Cl2N5O3
Molecular Weight404.21 g/mol
Exact Mass403.02
IUPAC Name[6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4cc(Cl)c(Cl)cc34)cc2[nH]1
InChIInChI=1S/C17H11Cl2N5O3/c1-24(17(26)27)16-20-12-3-2-7(4-13(12)21-16)14-8-5-10(18)11(19)6-9(8)15(25)23-22-14/h2-6H,1H3,(H,20,21)(H,23,25)(H,26,27)
InChIKeyBPHLEMNJTAVNHJ-UHFFFAOYSA-N
XLogP3.89
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid
CID 137355328
ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid
CID 137354653
[6-(5,8-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-ethylcarbamic acid
CID 137355060
4-(3,4-dichlorophenyl)-6,7-dimethyl-2H-phthalazin-1-one
CID 168887142
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
CID 137355110
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 54526417
4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one
CID 146383801
1-cyclopropyl-3-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]urea
CID 122705027
4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
CID 146383778
methyl-[6-(thiophen-2-ylsulfonylamino)-1H-benzimidazol-2-yl]carbamic acid
CID 57371868
2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 122705080

Frequently Asked Questions

What is the IUPAC name of [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 137355241) is [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid is CN(C(=O)O)c1nc2ccc(-c3n[nH]c(=O)c4cc(Cl)c(Cl)cc34)cc2[nH]1.
What is the InChIKey of [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is BPHLEMNJTAVNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O3/c1-24(17(26)27)16-20-12-3-2-7(4-13(12)21-16)14-8-5-10(18)11(19)6-9(8)15(25)23-22-14/h2-6H,1H3,(H,20,21)(H,23,25)(H,26,27).
What are the key properties of [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 404.21 g/mol, XLogP of 3.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 137355241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).