2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid

C12H13ClN2O5 — CID 66435372

IUPAC2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCO1
InChIInChI=1S/C12H13ClN2O5/c13-10-5-8(15(18)19)1-2-11(10)14-3-4-20-9(7-14)6-12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)
InChIKeyBZRPGXXMFJCIFO-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.93
Rot. Bonds4

About 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid

2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid (PubChem CID 66435372) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
PubChem CID66435372
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCO1
InChIInChI=1S/C12H13ClN2O5/c13-10-5-8(15(18)19)1-2-11(10)14-3-4-20-9(7-14)6-12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)
InChIKeyBZRPGXXMFJCIFO-UHFFFAOYSA-N
XLogP1.93
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-(5-nitro-2-pyridinyl)morpholin-2-yl]acetic acid
CID 66433050
2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 104712992
methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate
CID 79764169
2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435040
2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 66433636
2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435837
2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 115499945
[4-(2,6-dichloro-4-nitrophenyl)morpholin-2-yl]methanol
CID 104917843
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
2-[4-(2-fluoro-4-sulfamoylphenyl)morpholin-2-yl]acetic acid
CID 66433060
[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine
CID 114399445

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid (CID 66435372) is 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid is O=C(O)CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCO1.
What is the InChIKey of 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid?
The InChIKey is BZRPGXXMFJCIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-10-5-8(15(18)19)1-2-11(10)14-3-4-20-9(7-14)6-12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17).
What are the key properties of 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid?
2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid has a molecular weight of 300.70 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 66435372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).