2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid

C13H17ClN2O4 — CID 67908018

IUPAC2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid
SMILESCCN(CC)CCc1c([N+](=O)[O-])ccc(C(=O)O)c1Cl
InChIInChI=1S/C13H17ClN2O4/c1-3-15(4-2)8-7-9-11(16(19)20)6-5-10(12(9)14)13(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyNXTIVXMYPXYZOW-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.83
Rot. Bonds7

About 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid

2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid (PubChem CID 67908018) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid
PubChem CID67908018
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid
SMILESCCN(CC)CCc1c([N+](=O)[O-])ccc(C(=O)O)c1Cl
InChIInChI=1S/C13H17ClN2O4/c1-3-15(4-2)8-7-9-11(16(19)20)6-5-10(12(9)14)13(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyNXTIVXMYPXYZOW-UHFFFAOYSA-N
XLogP2.83
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.83
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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Related Compounds

2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
1-(3-chloro-2,4-dinitrophenyl)propan-1-one
CID 174987779
3,4-dichloro-5-nitronaphthalene-1,8-dicarboxylic acid
CID 142641770
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2,4-dichloro-3-propylbenzoic acid
CID 67726803
4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
N,N-diethylethanamine;3,4-dinitrophenol
CID 71360717
methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate
CID 175347060
4-methyl-2-nitro-3-propylbenzoic acid
CID 142279411

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid?
The IUPAC name of 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid (CID 67908018) is 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid is CCN(CC)CCc1c([N+](=O)[O-])ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid?
The InChIKey is NXTIVXMYPXYZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-15(4-2)8-7-9-11(16(19)20)6-5-10(12(9)14)13(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid?
2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid is sourced from PubChem (CID 67908018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).