1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol

C22H17N3O3 — CID 44541959

IUPAC1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(C(Nc2cccnc2)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C22H17N3O3/c26-20-11-10-15-5-1-2-9-19(15)21(20)22(24-17-7-4-12-23-14-17)16-6-3-8-18(13-16)25(27)28/h1-14,22,24,26H
InChIKeyRXMJPKDOZHKFAF-UHFFFAOYSA-N
MW371.40 g/mol
LogP5.05
Rot. Bonds5

About 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol

1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol (PubChem CID 44541959) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol
PubChem CID44541959
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(C(Nc2cccnc2)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C22H17N3O3/c26-20-11-10-15-5-1-2-9-19(15)21(20)22(24-17-7-4-12-23-14-17)16-6-3-8-18(13-16)25(27)28/h1-14,22,24,26H
InChIKeyRXMJPKDOZHKFAF-UHFFFAOYSA-N
XLogP5.05
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol?
The IUPAC name of 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol (CID 44541959) is 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol is O=[N+]([O-])c1cccc(C(Nc2cccnc2)c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol?
The InChIKey is RXMJPKDOZHKFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-20-11-10-15-5-1-2-9-19(15)21(20)22(24-17-7-4-12-23-14-17)16-6-3-8-18(13-16)25(27)28/h1-14,22,24,26H.
What are the key properties of 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol?
1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol has a molecular weight of 371.40 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)-(pyridin-3-ylamino)methyl]naphthalen-2-ol is sourced from PubChem (CID 44541959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).