anilinomethyl nitrate

C7H8N2O3 — CID 87550626

IUPACanilinomethyl nitrate
SMILESO=[N+]([O-])OCNc1ccccc1
InChIInChI=1S/C7H8N2O3/c10-9(11)12-6-8-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyBPOZPUDTENHESW-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.26
Rot. Bonds4

About anilinomethyl nitrate

anilinomethyl nitrate (PubChem CID 87550626) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is anilinomethyl nitrate.

Molecular Properties

Compound Nameanilinomethyl nitrate
PubChem CID87550626
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Nameanilinomethyl nitrate
SMILESO=[N+]([O-])OCNc1ccccc1
InChIInChI=1S/C7H8N2O3/c10-9(11)12-6-8-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyBPOZPUDTENHESW-UHFFFAOYSA-N
XLogP1.26
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-(2-nitroprop-2-enyl)aniline
CID 68795117
N-(silyloxymethyl)aniline
CID 123201342
bis(2-anilinoacetate);cadmium(2+)
CID 88771971
3-chloro-2-nitro-N-phenylpropanamide
CID 87880958
[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
phenylmethoxymethyl nitrate
CID 152715822
2-[(2-phenylethanethioyl)amino]ethyl nitrate
CID 86750043
λ2-plumbane;N-phenylnitramide
CID 174797622
[3-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56673410
2-benzamidoethyl nitrate
CID 10536408
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
benzyl nitrate;toluene
CID 175247849

Frequently Asked Questions

What is the IUPAC name of anilinomethyl nitrate?
The IUPAC name of anilinomethyl nitrate (CID 87550626) is anilinomethyl nitrate.
What is the SMILES notation for anilinomethyl nitrate?
The canonical SMILES for anilinomethyl nitrate is O=[N+]([O-])OCNc1ccccc1.
What is the InChIKey of anilinomethyl nitrate?
The InChIKey is BPOZPUDTENHESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c10-9(11)12-6-8-7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of anilinomethyl nitrate?
anilinomethyl nitrate has a molecular weight of 168.15 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anilinomethyl nitrate is sourced from PubChem (CID 87550626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).