bis(2-nitrobenzoic acid);pyrimidin-2-amine

C18H15N5O8 — CID 87271510

IUPACbis(2-nitrobenzoic acid);pyrimidin-2-amine
SMILESNc1ncccn1.O=C(O)c1ccccc1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/2C7H5NO4.C4H5N3/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;5-4-6-2-1-3-7-4/h2*1-4H,(H,9,10);1-3H,(H2,5,6,7)
InChIKeyAMIHQGVODXYNFR-UHFFFAOYSA-N
MW429.35 g/mol
LogP2.64
Rot. Bonds4

About bis(2-nitrobenzoic acid);pyrimidin-2-amine

bis(2-nitrobenzoic acid);pyrimidin-2-amine (PubChem CID 87271510) has the molecular formula C18H15N5O8 and a molecular weight of 429.35 g/mol. Its IUPAC name is bis(2-nitrobenzoic acid);pyrimidin-2-amine.

Molecular Properties

Compound Namebis(2-nitrobenzoic acid);pyrimidin-2-amine
PubChem CID87271510
Molecular FormulaC18H15N5O8
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC Namebis(2-nitrobenzoic acid);pyrimidin-2-amine
SMILESNc1ncccn1.O=C(O)c1ccccc1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/2C7H5NO4.C4H5N3/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;5-4-6-2-1-3-7-4/h2*1-4H,(H,9,10);1-3H,(H2,5,6,7)
InChIKeyAMIHQGVODXYNFR-UHFFFAOYSA-N
XLogP2.64
TPSA212.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-nitrobenzoic acid);pyrimidin-2-amine?
The IUPAC name of bis(2-nitrobenzoic acid);pyrimidin-2-amine (CID 87271510) is bis(2-nitrobenzoic acid);pyrimidin-2-amine.
What is the SMILES notation for bis(2-nitrobenzoic acid);pyrimidin-2-amine?
The canonical SMILES for bis(2-nitrobenzoic acid);pyrimidin-2-amine is Nc1ncccn1.O=C(O)c1ccccc1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of bis(2-nitrobenzoic acid);pyrimidin-2-amine?
The InChIKey is AMIHQGVODXYNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NO4.C4H5N3/c2*9-7(10)5-3-1-2-4-6(5)8(11)12;5-4-6-2-1-3-7-4/h2*1-4H,(H,9,10);1-3H,(H2,5,6,7).
What are the key properties of bis(2-nitrobenzoic acid);pyrimidin-2-amine?
bis(2-nitrobenzoic acid);pyrimidin-2-amine has a molecular weight of 429.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-nitrobenzoic acid);pyrimidin-2-amine is sourced from PubChem (CID 87271510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).