3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid

C11H12ClN3O5 — CID 107191107

IUPAC3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NN1CCOCC1
InChIInChI=1S/C11H12ClN3O5/c12-9-6-7(15(18)19)5-8(11(16)17)10(9)13-14-1-3-20-4-2-14/h5-6,13H,1-4H2,(H,16,17)
InChIKeyWVMXRZYFFDTGPH-UHFFFAOYSA-N
MW301.69 g/mol
LogP1.61
Rot. Bonds4

About 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid

3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid (PubChem CID 107191107) has the molecular formula C11H12ClN3O5 and a molecular weight of 301.69 g/mol. Its IUPAC name is 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid
PubChem CID107191107
Molecular FormulaC11H12ClN3O5
Molecular Weight301.69 g/mol
Exact Mass301.05
IUPAC Name3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NN1CCOCC1
InChIInChI=1S/C11H12ClN3O5/c12-9-6-7(15(18)19)5-8(11(16)17)10(9)13-14-1-3-20-4-2-14/h5-6,13H,1-4H2,(H,16,17)
InChIKeyWVMXRZYFFDTGPH-UHFFFAOYSA-N
XLogP1.61
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
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3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
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3-chloro-5-nitro-2-(1,2-oxazol-5-ylmethylamino)benzoic acid
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(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid (CID 107191107) is 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NN1CCOCC1.
What is the InChIKey of 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid?
The InChIKey is WVMXRZYFFDTGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5/c12-9-6-7(15(18)19)5-8(11(16)17)10(9)13-14-1-3-20-4-2-14/h5-6,13H,1-4H2,(H,16,17).
What are the key properties of 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid?
3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid has a molecular weight of 301.69 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(morpholin-4-ylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 107191107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).