N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide

C14H17N3O4 — CID 19086846

IUPACN-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(C=O)c2)CC1
InChIInChI=1S/C14H17N3O4/c1-10(19)15-12-4-6-16(7-5-12)13-2-3-14(17(20)21)11(8-13)9-18/h2-3,8-9,12H,4-7H2,1H3,(H,15,19)
InChIKeyBUKYARHZGPWGRN-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.51
Rot. Bonds4

About N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide

N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide (PubChem CID 19086846) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide
PubChem CID19086846
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(C=O)c2)CC1
InChIInChI=1S/C14H17N3O4/c1-10(19)15-12-4-6-16(7-5-12)13-2-3-14(17(20)21)11(8-13)9-18/h2-3,8-9,12H,4-7H2,1H3,(H,15,19)
InChIKeyBUKYARHZGPWGRN-UHFFFAOYSA-N
XLogP1.51
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide (CID 19086846) is N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(C=O)c2)CC1.
What is the InChIKey of N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide?
The InChIKey is BUKYARHZGPWGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10(19)15-12-4-6-16(7-5-12)13-2-3-14(17(20)21)11(8-13)9-18/h2-3,8-9,12H,4-7H2,1H3,(H,15,19).
What are the key properties of N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide?
N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide has a molecular weight of 291.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 19086846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).