(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate

C22H12N2O7 — CID 87755782

IUPAC(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1c([N+](=O)[O-])ccc2ccccc12)c1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C22H12N2O7/c25-21(19-15-7-3-1-5-13(15)9-11-17(19)23(27)28)31-22(26)20-16-8-4-2-6-14(16)10-12-18(20)24(29)30/h1-12H
InChIKeyCRHKVURIWVWTLH-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.81
Rot. Bonds4

About (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate

(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate (PubChem CID 87755782) has the molecular formula C22H12N2O7 and a molecular weight of 416.35 g/mol. Its IUPAC name is (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate
PubChem CID87755782
Molecular FormulaC22H12N2O7
Molecular Weight416.35 g/mol
Exact Mass416.06
IUPAC Name(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1c([N+](=O)[O-])ccc2ccccc12)c1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C22H12N2O7/c25-21(19-15-7-3-1-5-13(15)9-11-17(19)23(27)28)31-22(26)20-16-8-4-2-6-14(16)10-12-18(20)24(29)30/h1-12H
InChIKeyCRHKVURIWVWTLH-UHFFFAOYSA-N
XLogP4.81
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

zinc;2-methylprop-2-enoate;2-nitronaphthalene-1-carboxylate
CID 22987460
1-methoxy-2-nitronaphthalene
CID 10899709
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate
CID 58123079
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
1-ethoxy-2-nitronaphthalene
CID 15811705
O-(2-nitronaphthalen-1-yl) ethanethioate
CID 57090409
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2-nitro-N-quinolin-8-ylnaphthalene-1-carboxamide
CID 134950470
1-nitronaphthalene;hydrate
CID 174470741
4-nitrophenanthrene
CID 139058403
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886

Frequently Asked Questions

What is the IUPAC name of (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate?
The IUPAC name of (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate (CID 87755782) is (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate.
What is the SMILES notation for (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate?
The canonical SMILES for (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate is O=C(OC(=O)c1c([N+](=O)[O-])ccc2ccccc12)c1c([N+](=O)[O-])ccc2ccccc12.
What is the InChIKey of (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate?
The InChIKey is CRHKVURIWVWTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O7/c25-21(19-15-7-3-1-5-13(15)9-11-17(19)23(27)28)31-22(26)20-16-8-4-2-6-14(16)10-12-18(20)24(29)30/h1-12H.
What are the key properties of (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate?
(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate has a molecular weight of 416.35 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate is sourced from PubChem (CID 87755782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).