(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate

C16H10ClN3O5 — CID 8881593

IUPAC(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C16H10ClN3O5/c1-19-15(21)11-5-3-2-4-10(11)14(18-19)16(22)25-13-7-6-9(20(23)24)8-12(13)17/h2-8H,1H3
InChIKeyQIYOPDGAQNMDRK-UHFFFAOYSA-N
MW359.73 g/mol
LogP2.71
Rot. Bonds3

About (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate

(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 8881593) has the molecular formula C16H10ClN3O5 and a molecular weight of 359.73 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID8881593
Molecular FormulaC16H10ClN3O5
Molecular Weight359.73 g/mol
Exact Mass359.03
IUPAC Name(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C16H10ClN3O5/c1-19-15(21)11-5-3-2-4-10(11)14(18-19)16(22)25-13-7-6-9(20(23)24)8-12(13)17/h2-8H,1H3
InChIKeyQIYOPDGAQNMDRK-UHFFFAOYSA-N
XLogP2.71
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
(2-chloro-4-nitrophenyl) acetate
CID 14345185
naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634017
N-(3-chloro-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2712877
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40883240
[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18266754
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3573339
(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169536
(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634118
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7942994
2-methyl-4-(4-nitrophenyl)phthalazin-1-one
CID 19957132

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate (CID 8881593) is (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2c1=O.
What is the InChIKey of (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is QIYOPDGAQNMDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O5/c1-19-15(21)11-5-3-2-4-10(11)14(18-19)16(22)25-13-7-6-9(20(23)24)8-12(13)17/h2-8H,1H3.
What are the key properties of (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
(2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 359.73 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8881593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).