N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide

C14H15Cl2N3O6 — CID 67429381

IUPACN-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NC(Cl)(Cl)C#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C14H15Cl2N3O6/c1-8(21)17-14(15,16)3-2-9-4-12(19(23)24)18(6-9)13-5-10(22)11(7-20)25-13/h4,6,10-11,13,20,22H,5,7H2,1H3,(H,17,21)/t10-,11+,13+/m0/s1
InChIKeyXWEBLIAUGOEIKC-DMDPSCGWSA-N
MW392.20 g/mol
LogP0.66
Rot. Bonds4

About N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide

N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide (PubChem CID 67429381) has the molecular formula C14H15Cl2N3O6 and a molecular weight of 392.20 g/mol. Its IUPAC name is N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide
PubChem CID67429381
Molecular FormulaC14H15Cl2N3O6
Molecular Weight392.20 g/mol
Exact Mass391.03
IUPAC NameN-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NC(Cl)(Cl)C#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C14H15Cl2N3O6/c1-8(21)17-14(15,16)3-2-9-4-12(19(23)24)18(6-9)13-5-10(22)11(7-20)25-13/h4,6,10-11,13,20,22H,5,7H2,1H3,(H,17,21)/t10-,11+,13+/m0/s1
InChIKeyXWEBLIAUGOEIKC-DMDPSCGWSA-N
XLogP0.66
TPSA126.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide?
The IUPAC name of N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide (CID 67429381) is N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide is CC(=O)NC(Cl)(Cl)C#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1.
What is the InChIKey of N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide?
The InChIKey is XWEBLIAUGOEIKC-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H15Cl2N3O6/c1-8(21)17-14(15,16)3-2-9-4-12(19(23)24)18(6-9)13-5-10(22)11(7-20)25-13/h4,6,10-11,13,20,22H,5,7H2,1H3,(H,17,21)/t10-,11+,13+/m0/s1.
What are the key properties of N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide?
N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide has a molecular weight of 392.20 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 67429381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).