2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid

C14H19N3O4 — CID 62822748

IUPAC2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O4/c18-14(19)11-16-7-3-6-15(8-9-16)10-12-4-1-2-5-13(12)17(20)21/h1-2,4-5H,3,6-11H2,(H,18,19)
InChIKeyYLHIXKQTSMFKFM-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.19
Rot. Bonds5

About 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62822748) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62822748
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O4/c18-14(19)11-16-7-3-6-15(8-9-16)10-12-4-1-2-5-13(12)17(20)21/h1-2,4-5H,3,6-11H2,(H,18,19)
InChIKeyYLHIXKQTSMFKFM-UHFFFAOYSA-N
XLogP1.19
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37107425
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 114382038
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900173
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 169448150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 62822748) is 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YLHIXKQTSMFKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-14(19)11-16-7-3-6-15(8-9-16)10-12-4-1-2-5-13(12)17(20)21/h1-2,4-5H,3,6-11H2,(H,18,19).
What are the key properties of 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62822748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).