2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid

C11H13ClN2O6 — CID 107190208

IUPAC2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1N(CCO)CCO
InChIInChI=1S/C11H13ClN2O6/c12-9-6-7(14(19)20)5-8(11(17)18)10(9)13(1-3-15)2-4-16/h5-6,15-16H,1-4H2,(H,17,18)
InChIKeyDZDGJWSELFUZLD-UHFFFAOYSA-N
MW304.69 g/mol
LogP0.74
Rot. Bonds7

About 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid

2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid (PubChem CID 107190208) has the molecular formula C11H13ClN2O6 and a molecular weight of 304.69 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
PubChem CID107190208
Molecular FormulaC11H13ClN2O6
Molecular Weight304.69 g/mol
Exact Mass304.05
IUPAC Name2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1N(CCO)CCO
InChIInChI=1S/C11H13ClN2O6/c12-9-6-7(14(19)20)5-8(11(17)18)10(9)13(1-3-15)2-4-16/h5-6,15-16H,1-4H2,(H,17,18)
InChIKeyDZDGJWSELFUZLD-UHFFFAOYSA-N
XLogP0.74
TPSA124.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
CID 107190281
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 107190430
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
CID 107190089
2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 87559682
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid (CID 107190208) is 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1N(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid?
The InChIKey is DZDGJWSELFUZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O6/c12-9-6-7(14(19)20)5-8(11(17)18)10(9)13(1-3-15)2-4-16/h5-6,15-16H,1-4H2,(H,17,18).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid?
2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid has a molecular weight of 304.69 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 107190208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).