3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid

C12H15ClN2O5 — CID 107186828

IUPAC3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
SMILESCN(C)CCCOc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-14(2)4-3-5-20-11-9(12(16)17)6-8(15(18)19)7-10(11)13/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyUKVQFFQSZWIZQB-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.28
Rot. Bonds7

About 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid

3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid (PubChem CID 107186828) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
PubChem CID107186828
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
SMILESCN(C)CCCOc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-14(2)4-3-5-20-11-9(12(16)17)6-8(15(18)19)7-10(11)13/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyUKVQFFQSZWIZQB-UHFFFAOYSA-N
XLogP2.28
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
3-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186728
3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
CID 107186648
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
3-(2,6-dichloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 76935361

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid (CID 107186828) is 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid is CN(C)CCCOc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid?
The InChIKey is UKVQFFQSZWIZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-14(2)4-3-5-20-11-9(12(16)17)6-8(15(18)19)7-10(11)13/h6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid?
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid has a molecular weight of 302.71 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid is sourced from PubChem (CID 107186828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).