3-chloro-5-nitro-2-pentoxybenzoic acid

C12H14ClNO5 — CID 107186793

IUPAC3-chloro-5-nitro-2-pentoxybenzoic acid
SMILESCCCCCOc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14ClNO5/c1-2-3-4-5-19-11-9(12(15)16)6-8(14(17)18)7-10(11)13/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyMDMBPKKXMREKGG-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.52
Rot. Bonds7

About 3-chloro-5-nitro-2-pentoxybenzoic acid

3-chloro-5-nitro-2-pentoxybenzoic acid (PubChem CID 107186793) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-pentoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-pentoxybenzoic acid
PubChem CID107186793
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name3-chloro-5-nitro-2-pentoxybenzoic acid
SMILESCCCCCOc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14ClNO5/c1-2-3-4-5-19-11-9(12(15)16)6-8(14(17)18)7-10(11)13/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyMDMBPKKXMREKGG-UHFFFAOYSA-N
XLogP3.52
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828
3-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197
3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
3-chloro-2-heptoxybenzoic acid
CID 112611877
11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
CID 11535184
3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone
CID 134105179
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775
2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186650

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-pentoxybenzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-pentoxybenzoic acid (CID 107186793) is 3-chloro-5-nitro-2-pentoxybenzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-pentoxybenzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-pentoxybenzoic acid is CCCCCOc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-5-nitro-2-pentoxybenzoic acid?
The InChIKey is MDMBPKKXMREKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-2-3-4-5-19-11-9(12(15)16)6-8(14(17)18)7-10(11)13/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-chloro-5-nitro-2-pentoxybenzoic acid?
3-chloro-5-nitro-2-pentoxybenzoic acid has a molecular weight of 287.70 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-pentoxybenzoic acid is sourced from PubChem (CID 107186793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).