2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid

C11H13N3O4S — CID 66444709

IUPAC2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S/c15-11(16)5-8-7-19-4-3-13(8)9-1-2-12-6-10(9)14(17)18/h1-2,6,8H,3-5,7H2,(H,15,16)
InChIKeyMMRZGCQQBNTAKU-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.39
Rot. Bonds4

About 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid

2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66444709) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid
PubChem CID66444709
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S/c15-11(16)5-8-7-19-4-3-13(8)9-1-2-12-6-10(9)14(17)18/h1-2,6,8H,3-5,7H2,(H,15,16)
InChIKeyMMRZGCQQBNTAKU-UHFFFAOYSA-N
XLogP1.39
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
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

2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid
CID 66443526
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
1-(3-nitro-4-pyridinyl)piperidine-2-carboxylic acid
CID 43114074
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66442950
2,5-dimethyl-4-(3-nitro-4-pyridinyl)piperazine-1-carboxylic acid
CID 70981666
2-[4-(6-chloropyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 114335466
2-[4-(3-methylpyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 83063382
2-[4-(5-cyano-2-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 66443525
2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443984
2-[4-[(4-chloro-2-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443371

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid (CID 66444709) is 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1c1ccncc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is MMRZGCQQBNTAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c15-11(16)5-8-7-19-4-3-13(8)9-1-2-12-6-10(9)14(17)18/h1-2,6,8H,3-5,7H2,(H,15,16).
What are the key properties of 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 283.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).