(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate

C18H12ClNO4 — CID 7919944

IUPAC(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Cl)c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H12ClNO4/c1-11-5-4-8-14(17(11)20(22)23)18(21)24-16-10-9-15(19)12-6-2-3-7-13(12)16/h2-10H,1H3
InChIKeyZNRKNNRBNWFUNJ-UHFFFAOYSA-N
MW341.75 g/mol
LogP4.93
Rot. Bonds3

About (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate

(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate (PubChem CID 7919944) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate
PubChem CID7919944
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Cl)c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C18H12ClNO4/c1-11-5-4-8-14(17(11)20(22)23)18(21)24-16-10-9-15(19)12-6-2-3-7-13(12)16/h2-10H,1H3
InChIKeyZNRKNNRBNWFUNJ-UHFFFAOYSA-N
XLogP4.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
(4-chloronaphthalen-1-yl) 2-iodobenzoate
CID 7919991
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062
2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate
CID 7233780
(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
CID 18081225
(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
CID 7928197
silver 3-methyl-2-nitrobenzoate
CID 162078770
(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate
CID 7927784
2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
CID 174993048
(2-formyl-4-nitrophenyl) 2-methylbenzoate
CID 4922391
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate?
The IUPAC name of (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate (CID 7919944) is (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)Oc2ccc(Cl)c3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate?
The InChIKey is ZNRKNNRBNWFUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4/c1-11-5-4-8-14(17(11)20(22)23)18(21)24-16-10-9-15(19)12-6-2-3-7-13(12)16/h2-10H,1H3.
What are the key properties of (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate?
(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate has a molecular weight of 341.75 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7919944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).