2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid

C18H17NO5 — CID 118903665

IUPAC2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C2CCCc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H17NO5/c1-24-17-15(18(20)21)10-9-14(16(17)19(22)23)13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,9-10,13H,4,6,8H2,1H3,(H,20,21)
InChIKeyJBHIECDRKGAYNW-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.77
Rot. Bonds4

About 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid

2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid (PubChem CID 118903665) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid
PubChem CID118903665
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C2CCCc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H17NO5/c1-24-17-15(18(20)21)10-9-14(16(17)19(22)23)13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,9-10,13H,4,6,8H2,1H3,(H,20,21)
InChIKeyJBHIECDRKGAYNW-UHFFFAOYSA-N
XLogP3.77
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid?
The IUPAC name of 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid (CID 118903665) is 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid?
The canonical SMILES for 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid is COc1c(C(=O)O)ccc(C2CCCc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid?
The InChIKey is JBHIECDRKGAYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-24-17-15(18(20)21)10-9-14(16(17)19(22)23)13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,9-10,13H,4,6,8H2,1H3,(H,20,21).
What are the key properties of 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid?
2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-yl)benzoic acid is sourced from PubChem (CID 118903665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).