[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate

C14H10N4O5 — CID 90887971

IUPAC[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
SMILES[N-]=[N+]=Nc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)O)cc1
InChIInChI=1S/C14H10N4O5/c15-17-16-11-3-1-9(2-4-11)7-10-8-12(18(21)22)5-6-13(10)23-14(19)20/h1-6,8H,7H2,(H,19,20)
InChIKeyOKHCGNDYUZNNDM-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.18
Rot. Bonds5

About [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate

[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate (PubChem CID 90887971) has the molecular formula C14H10N4O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
PubChem CID90887971
Molecular FormulaC14H10N4O5
Molecular Weight314.26 g/mol
Exact Mass314.07
IUPAC Name[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
SMILES[N-]=[N+]=Nc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)O)cc1
InChIInChI=1S/C14H10N4O5/c15-17-16-11-3-1-9(2-4-11)7-10-8-12(18(21)22)5-6-13(10)23-14(19)20/h1-6,8H,7H2,(H,19,20)
InChIKeyOKHCGNDYUZNNDM-UHFFFAOYSA-N
XLogP4.18
TPSA138.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
CID 54424395
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
CID 69331195
[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate
CID 140985054
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate
CID 69033552
(2-benzyl-4-chlorophenyl) 3-nitrobenzoate
CID 7924199
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
2-(2-benzyl-4-nitrophenoxy)-N-(2-ethylphenyl)acetamide
CID 27143091

Frequently Asked Questions

What is the IUPAC name of [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate (CID 90887971) is [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate is [N-]=[N+]=Nc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)O)cc1.
What is the InChIKey of [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate?
The InChIKey is OKHCGNDYUZNNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5/c15-17-16-11-3-1-9(2-4-11)7-10-8-12(18(21)22)5-6-13(10)23-14(19)20/h1-6,8H,7H2,(H,19,20).
What are the key properties of [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate?
[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate has a molecular weight of 314.26 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 90887971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).